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

C7H4ClF2NO2 — CID 71239400

IUPAC2-chloro-1-(difluoromethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C(F)F)c1Cl
InChIInChI=1S/C7H4ClF2NO2/c8-6-4(7(9)10)2-1-3-5(6)11(12)13/h1-3,7H
InChIKeyIICMBBYODLUSPF-UHFFFAOYSA-N
MW207.56 g/mol
LogP3.19
Rot. Bonds2

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

2-chloro-1-(difluoromethyl)-3-nitrobenzene (PubChem CID 71239400) has the molecular formula C7H4ClF2NO2 and a molecular weight of 207.56 g/mol. Its IUPAC name is 2-chloro-1-(difluoromethyl)-3-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(difluoromethyl)-3-nitrobenzene
PubChem CID71239400
Molecular FormulaC7H4ClF2NO2
Molecular Weight207.56 g/mol
Exact Mass206.99
IUPAC Name2-chloro-1-(difluoromethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C(F)F)c1Cl
InChIInChI=1S/C7H4ClF2NO2/c8-6-4(7(9)10)2-1-3-5(6)11(12)13/h1-3,7H
InChIKeyIICMBBYODLUSPF-UHFFFAOYSA-N
XLogP3.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.56
LogP ≤ 53.19
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

1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene
CID 118994419
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 174219269
lithium 2-chloro-3-nitrobenzenesulfonate
CID 101305328
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
2-chloro-3-nitrobenzoyl bromide
CID 139677086
1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
CID 19937623
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(difluoromethyl)-3-nitrobenzene?
The IUPAC name of 2-chloro-1-(difluoromethyl)-3-nitrobenzene (CID 71239400) is 2-chloro-1-(difluoromethyl)-3-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(difluoromethyl)-3-nitrobenzene?
The canonical SMILES for 2-chloro-1-(difluoromethyl)-3-nitrobenzene is O=[N+]([O-])c1cccc(C(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-(difluoromethyl)-3-nitrobenzene?
The InChIKey is IICMBBYODLUSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF2NO2/c8-6-4(7(9)10)2-1-3-5(6)11(12)13/h1-3,7H.
What are the key properties of 2-chloro-1-(difluoromethyl)-3-nitrobenzene?
2-chloro-1-(difluoromethyl)-3-nitrobenzene has a molecular weight of 207.56 g/mol, XLogP of 3.19, 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-nitrobenzene is sourced from PubChem (CID 71239400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).