Compound Summary for: CID 16760239

Molecular Formula: C12H9F3N2O2   Molecular Weight: 270.20727   InChIKey: BAINAPWBQPFONH-ZHACJKMWSA-N
Compound Information
CID 16760239
Create Date: 2007-11-13
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 270.20727 [g/mol]
Molecular FormulaC12H9F3N2O2
XLogP3-AA2.9
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count3
Exact Mass270.061612
MonoIsotopic Mass270.061612
Topological Polar Surface Area53.7
Heavy Atom Count19
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count1
Feature 3D Donor Count2
Feature 3D Cation Count1
Feature 3D Ring Count1
Effective Rotor Count4
Conformer Sampling RMSD0.6
CID Conformer Count45
Descriptors
IUPAC Name(E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one
InChIInChI=1S/C12H9F3N2O2/c1-7(18)10(16-2)11(19)17-9-5-3-8(4-6-9)12(13,14)15/h3-6,17,19H,1H3/b11-10+
InChIKeyBAINAPWBQPFONH-ZHACJKMWSA-N
Canonical SMILESCC(=O)C(=C(NC1=CC=C(C=C1)C(F)(F)F)O)[N+]#[C-]
Isomeric SMILESCC(=O)/C(=C(/NC1=CC=C(C=C1)C(F)(F)F)\O)/[N+]#[C-]