2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile

C16H14FN — CID 15933387

IUPAC2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile
SMILESCc1ccc(C)c(Cc2ccc(F)cc2)c1C#N
InChIInChI=1S/C16H14FN/c1-11-3-4-12(2)16(10-18)15(11)9-13-5-7-14(17)8-6-13/h3-8H,9H2,1-2H3
InChIKeyIXCLLVPVRBHKDA-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.91
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile

2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile (PubChem CID 15933387) has the molecular formula C16H14FN and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile
PubChem CID15933387
Molecular FormulaC16H14FN
Molecular Weight239.29 g/mol
Exact Mass239.11
IUPAC Name2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile
SMILESCc1ccc(C)c(Cc2ccc(F)cc2)c1C#N
InChIInChI=1S/C16H14FN/c1-11-3-4-12(2)16(10-18)15(11)9-13-5-7-14(17)8-6-13/h3-8H,9H2,1-2H3
InChIKeyIXCLLVPVRBHKDA-UHFFFAOYSA-N
XLogP3.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile (CID 15933387) is 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile is Cc1ccc(C)c(Cc2ccc(F)cc2)c1C#N.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile?
The InChIKey is IXCLLVPVRBHKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN/c1-11-3-4-12(2)16(10-18)15(11)9-13-5-7-14(17)8-6-13/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile?
2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile has a molecular weight of 239.29 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile is sourced from PubChem (CID 15933387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).