3-chloro-2-(trifluoromethyl)benzonitrile

C8H3ClF3N — CID 91882333

IUPAC3-chloro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H3ClF3N/c9-6-3-1-2-5(4-13)7(6)8(10,11)12/h1-3H
InChIKeyLEDKNKPTNXENHI-UHFFFAOYSA-N
MW205.57 g/mol
LogP3.23
Rot. Bonds

About 3-chloro-2-(trifluoromethyl)benzonitrile

3-chloro-2-(trifluoromethyl)benzonitrile (PubChem CID 91882333) has the molecular formula C8H3ClF3N and a molecular weight of 205.57 g/mol. Its IUPAC name is 3-chloro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(trifluoromethyl)benzonitrile
PubChem CID91882333
Molecular FormulaC8H3ClF3N
Molecular Weight205.57 g/mol
Exact Mass204.99
IUPAC Name3-chloro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H3ClF3N/c9-6-3-1-2-5(4-13)7(6)8(10,11)12/h1-3H
InChIKeyLEDKNKPTNXENHI-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 3-chloro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-chloro-2-(trifluoromethyl)benzonitrile (CID 91882333) is 3-chloro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-chloro-2-(trifluoromethyl)benzonitrile is N#Cc1cccc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-chloro-2-(trifluoromethyl)benzonitrile?
The InChIKey is LEDKNKPTNXENHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N/c9-6-3-1-2-5(4-13)7(6)8(10,11)12/h1-3H.
What are the key properties of 3-chloro-2-(trifluoromethyl)benzonitrile?
3-chloro-2-(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 3-chloro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91882333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).