3-chloro-4-(trifluoromethoxy)benzonitrile

C8H3ClF3NO — CID 2773846

IUPAC3-chloro-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
InChIKeyITKCOGUNHYXLND-UHFFFAOYSA-N
MW221.57 g/mol
LogP3.11
Rot. Bonds1

About 3-chloro-4-(trifluoromethoxy)benzonitrile

3-chloro-4-(trifluoromethoxy)benzonitrile (PubChem CID 2773846) has the molecular formula C8H3ClF3NO and a molecular weight of 221.57 g/mol. Its IUPAC name is 3-chloro-4-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(trifluoromethoxy)benzonitrile
PubChem CID2773846
Molecular FormulaC8H3ClF3NO
Molecular Weight221.57 g/mol
Exact Mass220.99
IUPAC Name3-chloro-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
InChIKeyITKCOGUNHYXLND-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(trifluoromethoxy)benzonitrile (CID 2773846) is 3-chloro-4-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(trifluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(trifluoromethoxy)benzonitrile?
The InChIKey is ITKCOGUNHYXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H.
What are the key properties of 3-chloro-4-(trifluoromethoxy)benzonitrile?
3-chloro-4-(trifluoromethoxy)benzonitrile has a molecular weight of 221.57 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 2773846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).