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

C8H6BrF2NO2 — CID 131166921

IUPAC5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
SMILESCc1cc(Br)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrF2NO2/c1-4-2-5(9)3-6(8(10)11)7(4)12(13)14/h2-3,8H,1H3
InChIKeyRJLMDAPMUAHONL-UHFFFAOYSA-N
MW266.04 g/mol
LogP3.60
Rot. Bonds2

About 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene

5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene (PubChem CID 131166921) has the molecular formula C8H6BrF2NO2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
PubChem CID131166921
Molecular FormulaC8H6BrF2NO2
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Name5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
SMILESCc1cc(Br)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrF2NO2/c1-4-2-5(9)3-6(8(10)11)7(4)12(13)14/h2-3,8H,1H3
InChIKeyRJLMDAPMUAHONL-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

5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 131050884
6-bromo-2-(difluoromethyl)-4-methyl-3-nitropyridine
CID 130069110
2-bromo-5-(difluoromethyl)-3-methyl-4-nitropyridine
CID 119020785
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
6-bromo-4-(difluoromethyl)-2-iodo-3-nitropyridine
CID 130110786
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
6-bromo-2-(bromomethyl)-4-(difluoromethyl)-3-nitropyridine
CID 130069737
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene
CID 54194560
4-(difluoromethyl)-6-methyl-5-nitropyridine-2-carbonyl chloride
CID 133099090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene?
The IUPAC name of 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene (CID 131166921) is 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene.
What is the SMILES notation for 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene?
The canonical SMILES for 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene is Cc1cc(Br)cc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene?
The InChIKey is RJLMDAPMUAHONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO2/c1-4-2-5(9)3-6(8(10)11)7(4)12(13)14/h2-3,8H,1H3.
What are the key properties of 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene?
5-bromo-1-(difluoromethyl)-3-methyl-2-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 5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene is sourced from PubChem (CID 131166921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).