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

C8H5BrF3NO2 — CID 58563490

IUPAC1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
SMILESCc1c(Br)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2/c1-4-6(8(10,11)12)2-5(13(14)15)3-7(4)9/h2-3H,1H3
InChIKeyRWDCLDMMTOOIRF-UHFFFAOYSA-N
MW284.03 g/mol
LogP3.68
Rot. Bonds1

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

1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene (PubChem CID 58563490) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
PubChem CID58563490
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Name1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
SMILESCc1c(Br)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2/c1-4-6(8(10,11)12)2-5(13(14)15)3-7(4)9/h2-3H,1H3
InChIKeyRWDCLDMMTOOIRF-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

1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
CID 167438260
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
1-bromo-5-fluoro-2-methyl-3-(trifluoromethyl)benzene
CID 155463935
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
CID 171033573
2-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
1-bromo-5-iodo-2-methyl-3-(trifluoromethyl)benzene
CID 154630994
1-bromo-5-(bromomethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 146676150
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene (CID 58563490) is 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene is Cc1c(Br)cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene?
The InChIKey is RWDCLDMMTOOIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c1-4-6(8(10,11)12)2-5(13(14)15)3-7(4)9/h2-3H,1H3.
What are the key properties of 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene?
1-bromo-2-methyl-5-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 1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 58563490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).