2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene

C8H5BrF3NO3 — CID 171000238

IUPAC2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H5BrF3NO3/c1-16-5-3-2-4(8(10,11)12)7(6(5)9)13(14)15/h2-3H,1H3
InChIKeyOMRRPSYOEKYUGF-UHFFFAOYSA-N
MW300.03 g/mol
LogP3.38
Rot. Bonds2

About 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene

2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene (PubChem CID 171000238) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
PubChem CID171000238
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Name2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H5BrF3NO3/c1-16-5-3-2-4(8(10,11)12)7(6(5)9)13(14)15/h2-3H,1H3
InChIKeyOMRRPSYOEKYUGF-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

[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
CID 171011627
1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 125116191
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129
methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
CID 159678987
3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 67958753
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
2-(bromomethyl)-1-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325567
3-methoxy-2-nitro-6-[2-(trifluoromethyl)phenyl]pyridine
CID 134627087

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene (CID 171000238) is 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene is COc1ccc(C(F)(F)F)c([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene?
The InChIKey is OMRRPSYOEKYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c1-16-5-3-2-4(8(10,11)12)7(6(5)9)13(14)15/h2-3H,1H3.
What are the key properties of 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene?
2-bromo-1-methoxy-3-nitro-4-(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 2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171000238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).