4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline

C8H7BrF2N2O3 — CID 156905294

IUPAC4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
SMILESCc1c(Br)cc([N+](=O)[O-])c(N)c1OC(F)F
InChIInChI=1S/C8H7BrF2N2O3/c1-3-4(9)2-5(13(14)15)6(12)7(3)16-8(10)11/h2,8H,12H2,1H3
InChIKeyFNPTXMSVUBNRLB-UHFFFAOYSA-N
MW297.06 g/mol
LogP2.85
Rot. Bonds3

About 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline

4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline (PubChem CID 156905294) has the molecular formula C8H7BrF2N2O3 and a molecular weight of 297.06 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
PubChem CID156905294
Molecular FormulaC8H7BrF2N2O3
Molecular Weight297.06 g/mol
Exact Mass295.96
IUPAC Name4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
SMILESCc1c(Br)cc([N+](=O)[O-])c(N)c1OC(F)F
InChIInChI=1S/C8H7BrF2N2O3/c1-3-4(9)2-5(13(14)15)6(12)7(3)16-8(10)11/h2,8H,12H2,1H3
InChIKeyFNPTXMSVUBNRLB-UHFFFAOYSA-N
XLogP2.85
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.06
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
CID 118802196
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
1,4-dibromo-2-(difluoromethoxy)-3-methylbenzene
CID 131188890
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946
4-bromo-2-(difluoromethoxy)-5-nitropyridine
CID 118800660

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline (CID 156905294) is 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline is Cc1c(Br)cc([N+](=O)[O-])c(N)c1OC(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline?
The InChIKey is FNPTXMSVUBNRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O3/c1-3-4(9)2-5(13(14)15)6(12)7(3)16-8(10)11/h2,8H,12H2,1H3.
What are the key properties of 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline?
4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline has a molecular weight of 297.06 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline is sourced from PubChem (CID 156905294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).