2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene

C8H5BrF3NO2 — CID 119015313

IUPAC2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
SMILESCc1cc([N+](=O)[O-])c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF3NO2/c1-4-2-5(8(10,11)12)7(9)6(3-4)13(14)15/h2-3H,1H3
InChIKeyYQVYZOWBINOKCP-UHFFFAOYSA-N
MW284.03 g/mol
LogP3.68
Rot. Bonds1

About 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene

2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene (PubChem CID 119015313) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
PubChem CID119015313
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Name2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
SMILESCc1cc([N+](=O)[O-])c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF3NO2/c1-4-2-5(8(10,11)12)7(9)6(3-4)13(14)15/h2-3H,1H3
InChIKeyYQVYZOWBINOKCP-UHFFFAOYSA-N
XLogP3.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 53.68
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

4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
[5-methyl-3-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328449
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid
CID 11666169
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene (CID 119015313) is 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene is Cc1cc([N+](=O)[O-])c(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene?
The InChIKey is YQVYZOWBINOKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c1-4-2-5(8(10,11)12)7(9)6(3-4)13(14)15/h2-3H,1H3.
What are the key properties of 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene?
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene has a molecular weight of 284.03 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 119015313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).