4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile

C15H9F3N2 — CID 86081587

IUPAC4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile
SMILESN#Cc1ccc(/N=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H9F3N2/c16-15(17,18)14(12-4-2-1-3-5-12)20-13-8-6-11(10-19)7-9-13/h1-9H/b20-14-
InChIKeyDCKUFWPXQDIAAR-ZHZULCJRSA-N
MW274.25 g/mol
LogP4.24
Rot. Bonds2

About 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile

4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile (PubChem CID 86081587) has the molecular formula C15H9F3N2 and a molecular weight of 274.25 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile
PubChem CID86081587
Molecular FormulaC15H9F3N2
Molecular Weight274.25 g/mol
Exact Mass274.07
IUPAC Name4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile
SMILESN#Cc1ccc(/N=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H9F3N2/c16-15(17,18)14(12-4-2-1-3-5-12)20-13-8-6-11(10-19)7-9-13/h1-9H/b20-14-
InChIKeyDCKUFWPXQDIAAR-ZHZULCJRSA-N
XLogP4.24
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(4-cyanophenyl)-3-fluorobenzenecarboximidamide
CID 71349171
4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile
CID 6371206
4-(1-phenylethenyl)benzonitrile
CID 11977035
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate
CID 11057634
benzonitrile;hydron;fluoride
CID 22022751
(14N)benzonitrile
CID 102268532
benzonitrile;trifluoromethanesulfonic acid
CID 174512236
2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol
CID 100965136
N-[4-[(4-cyanophenyl)diazenyl]phenyl]benzamide
CID 58861214
4-[(Z)-2-fluoro-2-phenylethenyl]benzonitrile
CID 141385904
benzonitrile;hypoiodous acid
CID 174504508

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile?
The IUPAC name of 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile (CID 86081587) is 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile.
What is the SMILES notation for 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile?
The canonical SMILES for 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile is N#Cc1ccc(/N=C(/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile?
The InChIKey is DCKUFWPXQDIAAR-ZHZULCJRSA-N. The full InChI is InChI=1S/C15H9F3N2/c16-15(17,18)14(12-4-2-1-3-5-12)20-13-8-6-11(10-19)7-9-13/h1-9H/b20-14-.
What are the key properties of 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile?
4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile has a molecular weight of 274.25 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile is sourced from PubChem (CID 86081587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).