2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene

C8H6ClF2NO2 — CID 118994419

IUPAC2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene
SMILESCc1c([N+](=O)[O-])ccc(C(F)F)c1Cl
InChIInChI=1S/C8H6ClF2NO2/c1-4-6(12(13)14)3-2-5(7(4)9)8(10)11/h2-3,8H,1H3
InChIKeyQJRWIFOWZLHAHJ-UHFFFAOYSA-N
MW221.59 g/mol
LogP3.49
Rot. Bonds2

About 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene

2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene (PubChem CID 118994419) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene
PubChem CID118994419
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene
SMILESCc1c([N+](=O)[O-])ccc(C(F)F)c1Cl
InChIInChI=1S/C8H6ClF2NO2/c1-4-6(12(13)14)3-2-5(7(4)9)8(10)11/h2-3,8H,1H3
InChIKeyQJRWIFOWZLHAHJ-UHFFFAOYSA-N
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
CID 130936464
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
CID 118805368
1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene (CID 118994419) is 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene is Cc1c([N+](=O)[O-])ccc(C(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene?
The InChIKey is QJRWIFOWZLHAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c1-4-6(12(13)14)3-2-5(7(4)9)8(10)11/h2-3,8H,1H3.
What are the key properties of 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene?
2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene has a molecular weight of 221.59 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene is sourced from PubChem (CID 118994419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).