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

C12H13ClFN — CID 103041867

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

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

2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile (PubChem CID 103041867) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
PubChem CID103041867
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-11(14)10(13)6-9/h4-6H,3,7H2,1-2H3
InChIKeyNTONASLQLXAKKU-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-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile
CID 107898493
2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
CID 114861473
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 103042129
2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
CID 65376608
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129465
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
2-benzyl-2-methylbutanenitrile
CID 65377862
1-amino-3-(3-chloro-4-fluorophenyl)-2-methylpropan-2-ol
CID 103039133
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 103039245
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
1-(3-chloro-4-fluorophenyl)-3-ethoxy-2-methylpropan-2-amine
CID 103039293

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile (CID 103041867) is 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile is CCC(C)(C#N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile?
The InChIKey is NTONASLQLXAKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-3-12(2,8-15)7-9-4-5-11(14)10(13)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile?
2-[(3-chloro-4-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-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile is sourced from PubChem (CID 103041867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).