2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile

C12H13ClFN — CID 107898493

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-10(13)11(14)6-9/h4-6H,3,7H2,1-2H3
InChIKeyKOTWMNQIUUOPFP-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.96
Rot. Bonds3

About 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile

2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile (PubChem CID 107898493) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile
PubChem CID107898493
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-10(13)11(14)6-9/h4-6H,3,7H2,1-2H3
InChIKeyKOTWMNQIUUOPFP-UHFFFAOYSA-N
XLogP3.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
CID 114861473
2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
CID 65376608
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine
CID 114013897
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]butan-2-ol
CID 107883693
2-benzyl-2-methylbutanenitrile
CID 65377862
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
4-butyl-1-chloro-2-fluorobenzene
CID 20755408
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentanoic acid
CID 107883005
N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
CID 115621691
2-[(4-chloro-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-ol
CID 107895015

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile (CID 107898493) is 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile is CCC(C)(C#N)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile?
The InChIKey is KOTWMNQIUUOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-10(13)11(14)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile?
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile has a molecular weight of 225.69 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile is sourced from PubChem (CID 107898493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).