4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile

C39H25F2N3 — CID 157446413

IUPAC4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile
SMILESN#Cc1ccc(-c2ccc(F)cc2)cc1.N#Cc1ccc(-c2ccccc2)cc1.N#Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/2C13H8FN.C13H9N/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11;14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h2*1-8H;1-9H
InChIKeyBSGUWJQVXLUXSK-UHFFFAOYSA-N
MW573.65 g/mol
LogP9.95
Rot. Bonds3

About 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile

4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile (PubChem CID 157446413) has the molecular formula C39H25F2N3 and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile
PubChem CID157446413
Molecular FormulaC39H25F2N3
Molecular Weight573.65 g/mol
Exact Mass573.20
IUPAC Name4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile
SMILESN#Cc1ccc(-c2ccc(F)cc2)cc1.N#Cc1ccc(-c2ccccc2)cc1.N#Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/2C13H8FN.C13H9N/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11;14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h2*1-8H;1-9H
InChIKeyBSGUWJQVXLUXSK-UHFFFAOYSA-N
XLogP9.95
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile?
The IUPAC name of 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile (CID 157446413) is 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile?
The canonical SMILES for 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile is N#Cc1ccc(-c2ccc(F)cc2)cc1.N#Cc1ccc(-c2ccccc2)cc1.N#Cc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile?
The InChIKey is BSGUWJQVXLUXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8FN.C13H9N/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11;14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h2*1-8H;1-9H.
What are the key properties of 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile?
4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile has a molecular weight of 573.65 g/mol, XLogP of 9.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile is sourced from PubChem (CID 157446413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).