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

C12H13ClFN — CID 114861473

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-10(13)6-11(9)14/h4-6H,3,7H2,1-2H3
InChIKeyPBWNDQAXFGHSAF-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.96
Rot. Bonds3

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

2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile (PubChem CID 114861473) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
PubChem CID114861473
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-10(13)6-11(9)14/h4-6H,3,7H2,1-2H3
InChIKeyPBWNDQAXFGHSAF-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

4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile
CID 107898493
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
CID 114861988
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
CID 114852559
1-(4-chloro-2-fluorophenyl)-2-(methoxymethyl)butan-2-amine
CID 114853514
2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 103051012
1-(4-chloro-2-fluorophenyl)-2-(2,4-dichloro-5-fluorophenyl)propan-2-ol
CID 114851814
4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 104795340
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 114862692
5-(4-chloro-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 114860071

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile (CID 114861473) is 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile is CCC(C)(C#N)Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile?
The InChIKey is PBWNDQAXFGHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-10(13)6-11(9)14/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile?
2-[(4-chloro-2-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-2-fluorophenyl)methyl]-2-methylbutanenitrile is sourced from PubChem (CID 114861473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).