1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene

C8H5BrF3NO3 — CID 171000191

IUPAC1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
SMILESCOc1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF3NO3/c1-16-7-3-6(13(14)15)4(2-5(7)9)8(10,11)12/h2-3H,1H3
InChIKeyMZRZYHKNCWBVKK-UHFFFAOYSA-N
MW300.03 g/mol
LogP3.38
Rot. Bonds2

About 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene

1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene (PubChem CID 171000191) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
PubChem CID171000191
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Name1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
SMILESCOc1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF3NO3/c1-16-7-3-6(13(14)15)4(2-5(7)9)8(10,11)12/h2-3H,1H3
InChIKeyMZRZYHKNCWBVKK-UHFFFAOYSA-N
XLogP3.38
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.03
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
CID 166108119
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
CID 175450358
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene (CID 171000191) is 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene is COc1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene?
The InChIKey is MZRZYHKNCWBVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c1-16-7-3-6(13(14)15)4(2-5(7)9)8(10,11)12/h2-3H,1H3.
What are the key properties of 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene?
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene has a molecular weight of 300.03 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 171000191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).