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

C8H5BrF3NO2 — CID 119001679

IUPAC1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
SMILESCc1cc(Br)c(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5BrF3NO2/c1-4-2-5(9)7(8(10,11)12)6(3-4)13(14)15/h2-3H,1H3
InChIKeyGTZBIEXHVXQBSZ-UHFFFAOYSA-N
MW284.03 g/mol
LogP3.68
Rot. Bonds1

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

1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene (PubChem CID 119001679) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
PubChem CID119001679
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Name1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
SMILESCc1cc(Br)c(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5BrF3NO2/c1-4-2-5(9)7(8(10,11)12)6(3-4)13(14)15/h2-3H,1H3
InChIKeyGTZBIEXHVXQBSZ-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

2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
[5-methyl-3-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328449
1-bromo-5-methyl-2,3-bis(trifluoromethyl)benzene
CID 135743181
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol
CID 131328459
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
CID 171033573
2-[3-bromo-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 162738016
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
3-bromo-6-methyl-4-nitro-1-benzothiophene
CID 130805692

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene (CID 119001679) is 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene is Cc1cc(Br)c(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene?
The InChIKey is GTZBIEXHVXQBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c1-4-2-5(9)7(8(10,11)12)6(3-4)13(14)15/h2-3H,1H3.
What are the key properties of 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene?
1-bromo-5-methyl-3-nitro-2-(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 1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 119001679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).