2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile

C12H14FN — CID 130133632

IUPAC2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1ccc(F)cc1C
InChIInChI=1S/C12H14FN/c1-4-12(3,8-14)11-6-5-10(13)7-9(11)2/h5-7H,4H2,1-3H3
InChIKeyMRQCWWJOSOONQB-UHFFFAOYSA-N
MW191.25 g/mol
LogP3.33
Rot. Bonds2

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

2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile (PubChem CID 130133632) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
PubChem CID130133632
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1ccc(F)cc1C
InChIInChI=1S/C12H14FN/c1-4-12(3,8-14)11-6-5-10(13)7-9(11)2/h5-7H,4H2,1-3H3
InChIKeyMRQCWWJOSOONQB-UHFFFAOYSA-N
XLogP3.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-difluorophenyl)-2-methylbutanenitrile
CID 117047762
2-(2-fluoro-5-methylphenyl)-2-methylbutanenitrile
CID 130133642
ethane;2-(4-fluorophenyl)-2-methylbutanenitrile
CID 144811138
2-(4-fluoro-2-methylphenyl)propan-2-amine
CID 62790601
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
2-fluoro-2-(4-fluoro-2-methylphenyl)propan-1-amine
CID 112565193
(3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile
CID 155351116
2-(2-amino-5-methylphenyl)-2-methylbutanenitrile
CID 130133778
3-(4-fluoro-2-methylphenyl)-2-methylpentan-3-ol
CID 62788142
4-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481703
2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile
CID 118612758
2-(2-iodophenyl)-2-methylbutanenitrile
CID 117047768

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile (CID 130133632) is 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile is CCC(C)(C#N)c1ccc(F)cc1C.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile?
The InChIKey is MRQCWWJOSOONQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-4-12(3,8-14)11-6-5-10(13)7-9(11)2/h5-7H,4H2,1-3H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile?
2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile has a molecular weight of 191.25 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile is sourced from PubChem (CID 130133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).