4-methyl-1-nitro-2-(trifluoromethyl)benzene

C8H6F3NO2 — CID 13455432

IUPAC4-methyl-1-nitro-2-(trifluoromethyl)benzene
SMILESCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
InChIKeyXEQAJBVCRSOQEY-UHFFFAOYSA-N
MW205.13 g/mol
LogP2.92
Rot. Bonds1

About 4-methyl-1-nitro-2-(trifluoromethyl)benzene

4-methyl-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 13455432) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 4-methyl-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-methyl-1-nitro-2-(trifluoromethyl)benzene
PubChem CID13455432
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name4-methyl-1-nitro-2-(trifluoromethyl)benzene
SMILESCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
InChIKeyXEQAJBVCRSOQEY-UHFFFAOYSA-N
XLogP2.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 52.92
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'}

Analyze 4-methyl-1-nitro-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17415879
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 162214125
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline
CID 160819581
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-methyl-1-nitro-2-(trifluoromethyl)benzene (CID 13455432) is 4-methyl-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-methyl-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-methyl-1-nitro-2-(trifluoromethyl)benzene is Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is XEQAJBVCRSOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3.
What are the key properties of 4-methyl-1-nitro-2-(trifluoromethyl)benzene?
4-methyl-1-nitro-2-(trifluoromethyl)benzene has a molecular weight of 205.13 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 13455432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).