4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile

C16H11F3N2 — CID 22897514

IUPAC4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILES[H]/N=C(/Cc1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2/c17-16(18,19)14-3-1-2-13(9-14)15(21)8-11-4-6-12(10-20)7-5-11/h1-7,9,21H,8H2/b21-15-
InChIKeyRHNWXANNDNNEPO-QNGOZBTKSA-N
MW288.27 g/mol
LogP4.19
Rot. Bonds3

About 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile

4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile (PubChem CID 22897514) has the molecular formula C16H11F3N2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
PubChem CID22897514
Molecular FormulaC16H11F3N2
Molecular Weight288.27 g/mol
Exact Mass288.09
IUPAC Name4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILES[H]/N=C(/Cc1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2/c17-16(18,19)14-3-1-2-13(9-14)15(21)8-11-4-6-12(10-20)7-5-11/h1-7,9,21H,8H2/b21-15-
InChIKeyRHNWXANNDNNEPO-QNGOZBTKSA-N
XLogP4.19
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 141324914
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 2730243
2-butanimidoyl-4-(trifluoromethyl)benzonitrile
CID 174571691
2-(4-cyanophenoxy)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]acetohydrazide
CID 2383224
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845

Frequently Asked Questions

What is the IUPAC name of 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile (CID 22897514) is 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile is [H]/N=C(/Cc1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The InChIKey is RHNWXANNDNNEPO-QNGOZBTKSA-N. The full InChI is InChI=1S/C16H11F3N2/c17-16(18,19)14-3-1-2-13(9-14)15(21)8-11-4-6-12(10-20)7-5-11/h1-7,9,21H,8H2/b21-15-.
What are the key properties of 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile has a molecular weight of 288.27 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile is sourced from PubChem (CID 22897514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).