2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane

C8H8BrF3N2O2 — CID 134067311

IUPAC2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane
SMILESFCF.Nc1c(Br)cc(CF)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6BrFN2O2.CH2F2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13;2-1-3/h1-2H,3,10H2;1H2
InChIKeyRRJHQJUGDXDUOA-UHFFFAOYSA-N
MW301.06 g/mol
LogP3.29
Rot. Bonds2

About 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane

2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane (PubChem CID 134067311) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane.

Molecular Properties

Compound Name2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane
PubChem CID134067311
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane
SMILESFCF.Nc1c(Br)cc(CF)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6BrFN2O2.CH2F2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13;2-1-3/h1-2H,3,10H2;1H2
InChIKeyRRJHQJUGDXDUOA-UHFFFAOYSA-N
XLogP3.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
CID 130894669
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
CID 54395198
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399
2-chloro-5-(fluoromethyl)-3-nitropyridine
CID 174286829
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
4-(2-amino-2-methylpropyl)-2-bromo-6-nitrophenol
CID 117466873
2-bromo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
CID 50994279
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
5-(bromomethyl)-2-nitroaniline
CID 91281437

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane?
The IUPAC name of 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane (CID 134067311) is 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane.
What is the SMILES notation for 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane?
The canonical SMILES for 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane is FCF.Nc1c(Br)cc(CF)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane?
The InChIKey is RRJHQJUGDXDUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFN2O2.CH2F2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13;2-1-3/h1-2H,3,10H2;1H2.
What are the key properties of 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane?
2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane has a molecular weight of 301.06 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane is sourced from PubChem (CID 134067311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).