3-(4-chlorophenyl)-2,2-diphenylpropanenitrile

C21H16ClN — CID 2442406

IUPAC3-(4-chlorophenyl)-2,2-diphenylpropanenitrile
SMILESN#CC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16ClN/c22-20-13-11-17(12-14-20)15-21(16-23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyVMQOAYUAXDFVDB-UHFFFAOYSA-N
MW317.82 g/mol
LogP5.39
Rot. Bonds4

About 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile

3-(4-chlorophenyl)-2,2-diphenylpropanenitrile (PubChem CID 2442406) has the molecular formula C21H16ClN and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,2-diphenylpropanenitrile
PubChem CID2442406
Molecular FormulaC21H16ClN
Molecular Weight317.82 g/mol
Exact Mass317.10
IUPAC Name3-(4-chlorophenyl)-2,2-diphenylpropanenitrile
SMILESN#CC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16ClN/c22-20-13-11-17(12-14-20)15-21(16-23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyVMQOAYUAXDFVDB-UHFFFAOYSA-N
XLogP5.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.82
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile (CID 2442406) is 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile is N#CC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile?
The InChIKey is VMQOAYUAXDFVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN/c22-20-13-11-17(12-14-20)15-21(16-23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2.
What are the key properties of 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile?
3-(4-chlorophenyl)-2,2-diphenylpropanenitrile has a molecular weight of 317.82 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,2-diphenylpropanenitrile is sourced from PubChem (CID 2442406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).