1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene

C9H9F2NO2 — CID 119010523

IUPAC1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
SMILESCc1cc(C(F)F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F2NO2/c1-5-3-7(9(10)11)6(2)8(4-5)12(13)14/h3-4,9H,1-2H3
InChIKeyXSOXCBDVAJSOQQ-UHFFFAOYSA-N
MW201.17 g/mol
LogP3.15
Rot. Bonds2

About 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene

1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene (PubChem CID 119010523) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
PubChem CID119010523
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
SMILESCc1cc(C(F)F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F2NO2/c1-5-3-7(9(10)11)6(2)8(4-5)12(13)14/h3-4,9H,1-2H3
InChIKeyXSOXCBDVAJSOQQ-UHFFFAOYSA-N
XLogP3.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 53.15
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-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134615627
5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde
CID 131287060
2-(2-fluoro-5-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 131566605
1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
CID 118805368
2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene
CID 118994419
3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
CID 130936464
6-(difluoromethyl)-2,3-dimethyl-4-nitropyridine
CID 130101216
methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380267
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
CID 131360385
2-(difluoromethyl)-6-fluoro-3-methyl-4-nitropyridine
CID 118803582

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene?
The IUPAC name of 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene (CID 119010523) is 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene.
What is the SMILES notation for 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene?
The canonical SMILES for 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene is Cc1cc(C(F)F)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene?
The InChIKey is XSOXCBDVAJSOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-5-3-7(9(10)11)6(2)8(4-5)12(13)14/h3-4,9H,1-2H3.
What are the key properties of 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene?
1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene has a molecular weight of 201.17 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene is sourced from PubChem (CID 119010523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).