2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile

C11H7F3N2O — CID 102280038

IUPAC2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile
SMILESN#Cc1ccccc1N/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)10(17)5-6-16-9-4-2-1-3-8(9)7-15/h1-6,16H/b6-5-
InChIKeySJPNZIWCBKQQGI-WAYWQWQTSA-N
MW240.18 g/mol
LogP2.62
Rot. Bonds3

About 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile

2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile (PubChem CID 102280038) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile
PubChem CID102280038
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile
SMILESN#Cc1ccccc1N/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)10(17)5-6-16-9-4-2-1-3-8(9)7-15/h1-6,16H/b6-5-
InChIKeySJPNZIWCBKQQGI-WAYWQWQTSA-N
XLogP2.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile
CID 6023211
N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
CID 131874294
(E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 24827496
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
2-(2-cyanoanilino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109270003
(2-cyanophenyl)urea
CID 13155570
(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
CID 7953850
N-(2-cyanophenyl)-2-(trifluoromethyl)benzamide
CID 24695576
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one
CID 126113506
1-(2-cyanophenyl)-3-(2-iodophenyl)urea
CID 108868891

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile?
The IUPAC name of 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile (CID 102280038) is 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile.
What is the SMILES notation for 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile?
The canonical SMILES for 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile is N#Cc1ccccc1N/C=C\C(=O)C(F)(F)F.
What is the InChIKey of 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile?
The InChIKey is SJPNZIWCBKQQGI-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)10(17)5-6-16-9-4-2-1-3-8(9)7-15/h1-6,16H/b6-5-.
What are the key properties of 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile?
2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile has a molecular weight of 240.18 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile is sourced from PubChem (CID 102280038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).