(E)-4-[3,5-bis(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one

Formula:C12H6NOF9 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[3,5-bis(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one is a drug-like molecule.

MolName	(E)-4-[3,5-bis(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one
MolecularFormula	C12H6NOF9
Smiles	O=C(C(F)(F)F)/C=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI	InChI=1S/C12H6F9NO/c13-10(14,15)6-3-7(11(16,17)18)5-8(4-6)22-2-1-9(23)12(19,20)21/h1-5,22H
InChIK	XCRSRXRAHKRVSS-UHFFFAOYSA-N
TotalMolweight	351.168
Molweight	351.168
MonoisotopicMass	351.030566
CLogP	3.5032
CLogS	-4.688
H Acceptors	2
H Donors	1
TotalSurfaceArea	217.35
Relative PSA	0.11272
PolarSurfaceArea	29.1
Druglikeness	-32.675
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.47826
Fragments	1
Non HAtoms	23
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
Symmetricatoms	10
StereoCon

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1 - (E)-4-[3,5-bis(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one | 2 - (E)-4-[3,5-bis(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one

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