3-(chloromethyl)-2,5-difluorobenzonitrile

C8H4ClF2N — CID 130951372

IUPAC3-(chloromethyl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)cc(CCl)c1F
InChIInChI=1S/C8H4ClF2N/c9-3-5-1-7(10)2-6(4-12)8(5)11/h1-2H,3H2
InChIKeyCUGJRXXAEWDBNL-UHFFFAOYSA-N
MW187.58 g/mol
LogP2.58
Rot. Bonds1

About 3-(chloromethyl)-2,5-difluorobenzonitrile

3-(chloromethyl)-2,5-difluorobenzonitrile (PubChem CID 130951372) has the molecular formula C8H4ClF2N and a molecular weight of 187.58 g/mol. Its IUPAC name is 3-(chloromethyl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-2,5-difluorobenzonitrile
PubChem CID130951372
Molecular FormulaC8H4ClF2N
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name3-(chloromethyl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)cc(CCl)c1F
InChIInChI=1S/C8H4ClF2N/c9-3-5-1-7(10)2-6(4-12)8(5)11/h1-2H,3H2
InChIKeyCUGJRXXAEWDBNL-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
2,3,5-trifluorobenzonitrile
CID 2776998
3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile
CID 131536390
2,5-difluoro-3-methylsulfanylbenzonitrile
CID 117280034
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
2-(2-amino-3-cyano-5-fluorophenyl)acetic acid
CID 171011172
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
2-acetyl-3-ethyl-5-fluorobenzonitrile
CID 131325161
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2,5-difluorobenzonitrile?
The IUPAC name of 3-(chloromethyl)-2,5-difluorobenzonitrile (CID 130951372) is 3-(chloromethyl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 3-(chloromethyl)-2,5-difluorobenzonitrile?
The canonical SMILES for 3-(chloromethyl)-2,5-difluorobenzonitrile is N#Cc1cc(F)cc(CCl)c1F.
What is the InChIKey of 3-(chloromethyl)-2,5-difluorobenzonitrile?
The InChIKey is CUGJRXXAEWDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N/c9-3-5-1-7(10)2-6(4-12)8(5)11/h1-2H,3H2.
What are the key properties of 3-(chloromethyl)-2,5-difluorobenzonitrile?
3-(chloromethyl)-2,5-difluorobenzonitrile has a molecular weight of 187.58 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 130951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).