2-fluoro-4-(4-pentylphenyl)benzonitrile

C18H18FN — CID 58840201

IUPAC2-fluoro-4-(4-pentylphenyl)benzonitrile
SMILESCCCCCc1ccc(-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C18H18FN/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-17(13-20)18(19)12-16/h6-12H,2-5H2,1H3
InChIKeyHZJWEXDKNDBHNE-UHFFFAOYSA-N
MW267.35 g/mol
LogP5.10
Rot. Bonds5

About 2-fluoro-4-(4-pentylphenyl)benzonitrile

2-fluoro-4-(4-pentylphenyl)benzonitrile (PubChem CID 58840201) has the molecular formula C18H18FN and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-fluoro-4-(4-pentylphenyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-pentylphenyl)benzonitrile
PubChem CID58840201
Molecular FormulaC18H18FN
Molecular Weight267.35 g/mol
Exact Mass267.14
IUPAC Name2-fluoro-4-(4-pentylphenyl)benzonitrile
SMILESCCCCCc1ccc(-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C18H18FN/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-17(13-20)18(19)12-16/h6-12H,2-5H2,1H3
InChIKeyHZJWEXDKNDBHNE-UHFFFAOYSA-N
XLogP5.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.35
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-pentylphenyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-pentylphenyl)benzonitrile (CID 58840201) is 2-fluoro-4-(4-pentylphenyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-pentylphenyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-pentylphenyl)benzonitrile is CCCCCc1ccc(-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-(4-pentylphenyl)benzonitrile?
The InChIKey is HZJWEXDKNDBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-17(13-20)18(19)12-16/h6-12H,2-5H2,1H3.
What are the key properties of 2-fluoro-4-(4-pentylphenyl)benzonitrile?
2-fluoro-4-(4-pentylphenyl)benzonitrile has a molecular weight of 267.35 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-pentylphenyl)benzonitrile is sourced from PubChem (CID 58840201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).