1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene

C8H6ClF2NO2 — CID 118805368

IUPAC1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
SMILESCc1cc(C(F)F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H6ClF2NO2/c1-4-2-5(8(10)11)7(12(13)14)3-6(4)9/h2-3,8H,1H3
InChIKeyLXHFHNMGKKUZDJ-UHFFFAOYSA-N
MW221.59 g/mol
LogP3.49
Rot. Bonds2

About 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene

1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene (PubChem CID 118805368) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
PubChem CID118805368
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
SMILESCc1cc(C(F)F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H6ClF2NO2/c1-4-2-5(8(10)11)7(12(13)14)3-6(4)9/h2-3,8H,1H3
InChIKeyLXHFHNMGKKUZDJ-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

2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
CID 171006784
2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene
CID 118994419
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
1-chloro-5-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776793
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416
magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)
CID 102504082

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene?
The IUPAC name of 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene (CID 118805368) is 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene.
What is the SMILES notation for 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene?
The canonical SMILES for 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene is Cc1cc(C(F)F)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene?
The InChIKey is LXHFHNMGKKUZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c1-4-2-5(8(10)11)7(12(13)14)3-6(4)9/h2-3,8H,1H3.
What are the key properties of 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene?
1-chloro-4-(difluoromethyl)-2-methyl-5-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 1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene is sourced from PubChem (CID 118805368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).