2-(3-chloro-2,6-difluorophenyl)acetonitrile

C8H4ClF2N — CID 2773576

IUPAC2-(3-chloro-2,6-difluorophenyl)acetonitrile
SMILESN#CCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2
InChIKeyNGGMFXRCXFGDMP-UHFFFAOYSA-N
MW187.58 g/mol
LogP2.68
Rot. Bonds1

About 2-(3-chloro-2,6-difluorophenyl)acetonitrile

2-(3-chloro-2,6-difluorophenyl)acetonitrile (PubChem CID 2773576) has the molecular formula C8H4ClF2N and a molecular weight of 187.58 g/mol. Its IUPAC name is 2-(3-chloro-2,6-difluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-2,6-difluorophenyl)acetonitrile
PubChem CID2773576
Molecular FormulaC8H4ClF2N
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name2-(3-chloro-2,6-difluorophenyl)acetonitrile
SMILESN#CCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2
InChIKeyNGGMFXRCXFGDMP-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile
CID 171004728
2-(3-chloro-2-fluoro-6-hydroxyphenyl)acetonitrile
CID 84769845
2-[3-(difluoromethyl)-2,6-difluorophenyl]acetonitrile
CID 119002717
2-(cyanomethyl)-3,4-difluorobenzonitrile
CID 130896726
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930
2-[2-(2,4-dichlorophenyl)-6-fluorophenyl]acetonitrile
CID 118818713
2-[2,6-difluoro-3-(methoxymethyl)phenyl]acetonitrile
CID 117286623
2-(2-chloro-3-fluoro-6-iodophenyl)acetonitrile
CID 171004778
2-(3-chloro-2,6-difluorophenyl)acetaldehyde
CID 55274754
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113
CID 168906625
CID 168906625
2-[3-(2,5-dichlorophenyl)-5-fluoro-4-pyridinyl]acetonitrile
CID 133094533

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,6-difluorophenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-2,6-difluorophenyl)acetonitrile (CID 2773576) is 2-(3-chloro-2,6-difluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-2,6-difluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-2,6-difluorophenyl)acetonitrile is N#CCc1c(F)ccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2,6-difluorophenyl)acetonitrile?
The InChIKey is NGGMFXRCXFGDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2.
What are the key properties of 2-(3-chloro-2,6-difluorophenyl)acetonitrile?
2-(3-chloro-2,6-difluorophenyl)acetonitrile has a molecular weight of 187.58 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,6-difluorophenyl)acetonitrile is sourced from PubChem (CID 2773576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).