2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile

C11H9F4N — CID 134818936

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H9F4N/c1-10(2,6-16)8-4-3-7(5-9(8)12)11(13,14)15/h3-5H,1-2H3
InChIKeyRNYOFBPXSGGQIE-UHFFFAOYSA-N
MW231.19 g/mol
LogP3.65
Rot. Bonds1

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile

2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile (PubChem CID 134818936) has the molecular formula C11H9F4N and a molecular weight of 231.19 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
PubChem CID134818936
Molecular FormulaC11H9F4N
Molecular Weight231.19 g/mol
Exact Mass231.07
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H9F4N/c1-10(2,6-16)8-4-3-7(5-9(8)12)11(13,14)15/h3-5H,1-2H3
InChIKeyRNYOFBPXSGGQIE-UHFFFAOYSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-amino-2-fluorophenyl)-2-methylpropanenitrile
CID 67545496
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid
CID 75485830
2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol
CID 123422475
[2-fluoro-4-(trifluoromethyl)phenyl]-methoxymethanediol
CID 171823177
CID 172764303
CID 172764303
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
CID 84784282
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile
CID 84783703
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
CID 117049296
ethane;2-fluoro-1-methyl-4-(trifluoromethyl)benzene;4-fluoro-1-methyl-2-(trifluoromethyl)benzene
CID 145466180
2-fluoro-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142108163

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile (CID 134818936) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is RNYOFBPXSGGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N/c1-10(2,6-16)8-4-3-7(5-9(8)12)11(13,14)15/h3-5H,1-2H3.
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 231.19 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 134818936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).