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

C8H6ClF2NO3 — CID 134625946

IUPAC3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(Cl)c1OC(F)F
InChIInChI=1S/C8H6ClF2NO3/c1-4-2-3-5(12(13)14)6(9)7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyAQYKRBIPEZBUIK-UHFFFAOYSA-N
MW237.59 g/mol
LogP3.16
Rot. Bonds3

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

3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene (PubChem CID 134625946) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
PubChem CID134625946
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(Cl)c1OC(F)F
InChIInChI=1S/C8H6ClF2NO3/c1-4-2-3-5(12(13)14)6(9)7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyAQYKRBIPEZBUIK-UHFFFAOYSA-N
XLogP3.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone
CID 171032231
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
CID 135743532
1-[2-chloro-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006355
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene?
The IUPAC name of 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene (CID 134625946) is 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene.
What is the SMILES notation for 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene?
The canonical SMILES for 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])c(Cl)c1OC(F)F.
What is the InChIKey of 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene?
The InChIKey is AQYKRBIPEZBUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3/c1-4-2-3-5(12(13)14)6(9)7(4)15-8(10)11/h2-3,8H,1H3.
What are the key properties of 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene?
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene has a molecular weight of 237.59 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene is sourced from PubChem (CID 134625946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).