4-(2-fluoro-4-methylphenyl)butanenitrile

C11H12FN — CID 83925764

IUPAC4-(2-fluoro-4-methylphenyl)butanenitrile
SMILESCc1ccc(CCCC#N)c(F)c1
InChIInChI=1S/C11H12FN/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h5-6,8H,2-4H2,1H3
InChIKeySQTGBIXLHIUFPA-UHFFFAOYSA-N
MW177.22 g/mol
LogP2.98
Rot. Bonds3

About 4-(2-fluoro-4-methylphenyl)butanenitrile

4-(2-fluoro-4-methylphenyl)butanenitrile (PubChem CID 83925764) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)butanenitrile
PubChem CID83925764
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name4-(2-fluoro-4-methylphenyl)butanenitrile
SMILESCc1ccc(CCCC#N)c(F)c1
InChIInChI=1S/C11H12FN/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h5-6,8H,2-4H2,1H3
InChIKeySQTGBIXLHIUFPA-UHFFFAOYSA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.98
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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Related Compounds

2-fluoro-1-heptyl-4-methylbenzene
CID 58718848
2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432
3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
CID 115231929
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171259899
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
4-(2-fluoro-4-methylphenyl)-2-methylbutan-2-ol
CID 142361288
4-[(2,4-dimethylphenyl)methylamino]butanenitrile
CID 115231662
4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile
CID 59305367
2-(aminomethyl)-4-(2-fluoro-4-methylphenyl)butan-1-ol
CID 83925713
4-(4-ethoxy-2-ethylphenyl)butanenitrile
CID 83941707
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)butanenitrile?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)butanenitrile (CID 83925764) is 4-(2-fluoro-4-methylphenyl)butanenitrile.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)butanenitrile?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)butanenitrile is Cc1ccc(CCCC#N)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)butanenitrile?
The InChIKey is SQTGBIXLHIUFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-(2-fluoro-4-methylphenyl)butanenitrile?
4-(2-fluoro-4-methylphenyl)butanenitrile has a molecular weight of 177.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)butanenitrile is sourced from PubChem (CID 83925764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).