2-chloro-3-(trifluoromethyl)benzonitrile

C8H3ClF3N — CID 3606839

IUPAC2-chloro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H3ClF3N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H
InChIKeyGANPUEIPQFDYQA-UHFFFAOYSA-N
MW205.57 g/mol
LogP3.23
Rot. Bonds

About 2-chloro-3-(trifluoromethyl)benzonitrile

2-chloro-3-(trifluoromethyl)benzonitrile (PubChem CID 3606839) has the molecular formula C8H3ClF3N and a molecular weight of 205.57 g/mol. Its IUPAC name is 2-chloro-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-(trifluoromethyl)benzonitrile
PubChem CID3606839
Molecular FormulaC8H3ClF3N
Molecular Weight205.57 g/mol
Exact Mass204.99
IUPAC Name2-chloro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H3ClF3N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H
InChIKeyGANPUEIPQFDYQA-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-chloro-3-(trifluoromethyl)benzonitrile (CID 3606839) is 2-chloro-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-chloro-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-chloro-3-(trifluoromethyl)benzonitrile is N#Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-3-(trifluoromethyl)benzonitrile?
The InChIKey is GANPUEIPQFDYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H.
What are the key properties of 2-chloro-3-(trifluoromethyl)benzonitrile?
2-chloro-3-(trifluoromethyl)benzonitrile has a molecular weight of 205.57 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 3606839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).