2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile

C10H7F4N — CID 171020418

IUPAC2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1cc(F)cc(CC#N)c1C(F)(F)F
InChIInChI=1S/C10H7F4N/c1-6-4-8(11)5-7(2-3-15)9(6)10(12,13)14/h4-5H,2H2,1H3
InChIKeyWDGGMNACEAHEOV-UHFFFAOYSA-N
MW217.16 g/mol
LogP3.22
Rot. Bonds1

About 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile

2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171020418) has the molecular formula C10H7F4N and a molecular weight of 217.16 g/mol. Its IUPAC name is 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171020418
Molecular FormulaC10H7F4N
Molecular Weight217.16 g/mol
Exact Mass217.05
IUPAC Name2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1cc(F)cc(CC#N)c1C(F)(F)F
InChIInChI=1S/C10H7F4N/c1-6-4-8(11)5-7(2-3-15)9(6)10(12,13)14/h4-5H,2H2,1H3
InChIKeyWDGGMNACEAHEOV-UHFFFAOYSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile (CID 171020418) is 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile is Cc1cc(F)cc(CC#N)c1C(F)(F)F.
What is the InChIKey of 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is WDGGMNACEAHEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N/c1-6-4-8(11)5-7(2-3-15)9(6)10(12,13)14/h4-5H,2H2,1H3.
What are the key properties of 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile?
2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 217.16 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171020418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).