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

C8H6BrF2NO2 — CID 130936464

IUPAC3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
SMILESCc1c(C(F)F)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrF2NO2/c1-4-5(8(10)11)2-3-6(7(4)9)12(13)14/h2-3,8H,1H3
InChIKeyFGEXVRVFSZEXGZ-UHFFFAOYSA-N
MW266.04 g/mol
LogP3.60
Rot. Bonds2

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

3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene (PubChem CID 130936464) has the molecular formula C8H6BrF2NO2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
PubChem CID130936464
Molecular FormulaC8H6BrF2NO2
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Name3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
SMILESCc1c(C(F)F)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrF2NO2/c1-4-5(8(10)11)2-3-6(7(4)9)12(13)14/h2-3,8H,1H3
InChIKeyFGEXVRVFSZEXGZ-UHFFFAOYSA-N
XLogP3.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 53.60
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-1-(difluoromethyl)-3-methyl-4-nitrobenzene
CID 118994419
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
3-bromo-4-(difluoromethyl)-2-nitrophenol
CID 171007386
2-bromo-5-(difluoromethyl)-3-methyl-4-nitropyridine
CID 119020785
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene?
The IUPAC name of 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene (CID 130936464) is 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene.
What is the SMILES notation for 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene?
The canonical SMILES for 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene is Cc1c(C(F)F)ccc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene?
The InChIKey is FGEXVRVFSZEXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO2/c1-4-5(8(10)11)2-3-6(7(4)9)12(13)14/h2-3,8H,1H3.
What are the key properties of 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene?
3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene has a molecular weight of 266.04 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene is sourced from PubChem (CID 130936464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).