3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile

C11H10F3NO — CID 134621531

IUPAC3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
SMILESCc1c(CCC#N)cccc1OC(F)(F)F
InChIInChI=1S/C11H10F3NO/c1-8-9(5-3-7-15)4-2-6-10(8)16-11(12,13)14/h2,4,6H,3,5H2,1H3
InChIKeyXASPBPTVLNKJKW-UHFFFAOYSA-N
MW229.20 g/mol
LogP3.35
Rot. Bonds3

About 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile

3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile (PubChem CID 134621531) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
PubChem CID134621531
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
SMILESCc1c(CCC#N)cccc1OC(F)(F)F
InChIInChI=1S/C11H10F3NO/c1-8-9(5-3-7-15)4-2-6-10(8)16-11(12,13)14/h2,4,6H,3,5H2,1H3
InChIKeyXASPBPTVLNKJKW-UHFFFAOYSA-N
XLogP3.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
2-[2-ethyl-3-(trifluoromethoxy)phenyl]acetonitrile
CID 170999109
2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile
CID 166641126
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 118813848
3-(2-ethoxyphenyl)propanenitrile
CID 53434291
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491
ethane;4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]morpholine
CID 156721917
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile
CID 154648108
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile?
The IUPAC name of 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile (CID 134621531) is 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile is Cc1c(CCC#N)cccc1OC(F)(F)F.
What is the InChIKey of 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile?
The InChIKey is XASPBPTVLNKJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-8-9(5-3-7-15)4-2-6-10(8)16-11(12,13)14/h2,4,6H,3,5H2,1H3.
What are the key properties of 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile?
3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile has a molecular weight of 229.20 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 134621531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).