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C14H15N3ClF3 | Cheminformatics
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N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline

Molecular Formula : C14H15N3ClF3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline is not a drug-like molecule.

MolName : N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline

MolecularFormula : C14H15N3ClF3

Smiles : FC(c(cc1)cc(N/N=C2\C(CC3)CCN3C2)c1Cl)(F)F

InChI : InChI=1S/C14H15ClF3N3/c15-11-2-1-10(14(16,17)18)7-12(11)19-20-13-8-21-5-3-9(13)4-6-21/h1-2,7,9,19H,3-6,8H2

InChIK : NQXLRUFWXQXTKG-UHFFFAOYSA-N

TotalMolweight : 317.741

Molweight : 317.741

MonoisotopicMass : 317.090658

CLogP : 5.1236

CLogS : -3.414

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 217.17

Relative PSA : 0.12212

PolarSurfaceArea : 27.63

Druglikeness : -0.69132

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.52381

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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1 - N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline
2 - N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline
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