2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile

C9H5ClF3N — CID 5004685

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF3N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
InChIKeyVHHNQKBCGYUWAM-UHFFFAOYSA-N
MW219.59 g/mol
LogP3.42
Rot. Bonds1

About 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile

2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 5004685) has the molecular formula C9H5ClF3N and a molecular weight of 219.59 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID5004685
Molecular FormulaC9H5ClF3N
Molecular Weight219.59 g/mol
Exact Mass219.01
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF3N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
InChIKeyVHHNQKBCGYUWAM-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile (CID 5004685) is 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile is N#CCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is VHHNQKBCGYUWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile?
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 219.59 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 5004685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).