5-chloro-2-(difluoromethyl)benzonitrile

C8H4ClF2N — CID 117280914

IUPAC5-chloro-2-(difluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1C(F)F
InChIInChI=1S/C8H4ClF2N/c9-6-1-2-7(8(10)11)5(3-6)4-12/h1-3,8H
InChIKeyOWQYBZMKROQZKW-UHFFFAOYSA-N
MW187.58 g/mol
LogP3.15
Rot. Bonds1

About 5-chloro-2-(difluoromethyl)benzonitrile

5-chloro-2-(difluoromethyl)benzonitrile (PubChem CID 117280914) has the molecular formula C8H4ClF2N and a molecular weight of 187.58 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)benzonitrile
PubChem CID117280914
Molecular FormulaC8H4ClF2N
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name5-chloro-2-(difluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1C(F)F
InChIInChI=1S/C8H4ClF2N/c9-6-1-2-7(8(10)11)5(3-6)4-12/h1-3,8H
InChIKeyOWQYBZMKROQZKW-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)benzonitrile?
The IUPAC name of 5-chloro-2-(difluoromethyl)benzonitrile (CID 117280914) is 5-chloro-2-(difluoromethyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)benzonitrile?
The canonical SMILES for 5-chloro-2-(difluoromethyl)benzonitrile is N#Cc1cc(Cl)ccc1C(F)F.
What is the InChIKey of 5-chloro-2-(difluoromethyl)benzonitrile?
The InChIKey is OWQYBZMKROQZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N/c9-6-1-2-7(8(10)11)5(3-6)4-12/h1-3,8H.
What are the key properties of 5-chloro-2-(difluoromethyl)benzonitrile?
5-chloro-2-(difluoromethyl)benzonitrile has a molecular weight of 187.58 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)benzonitrile is sourced from PubChem (CID 117280914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).