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

C9H7ClF3NO2 — CID 131370733

IUPAC3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)c(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF3NO2/c1-5-2-3-7(9(11,12)13)6(4-10)8(5)14(15)16/h2-3H,4H2,1H3
InChIKeyAJUQBPUBEKBHLY-UHFFFAOYSA-N
MW253.61 g/mol
LogP3.66
Rot. Bonds2

About 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene

3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 131370733) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID131370733
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)c(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF3NO2/c1-5-2-3-7(9(11,12)13)6(4-10)8(5)14(15)16/h2-3H,4H2,1H3
InChIKeyAJUQBPUBEKBHLY-UHFFFAOYSA-N
XLogP3.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-1-methyl-2-nitro-4-(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-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131321722
2-(bromomethyl)-1-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325567
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
CID 174554770
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
3-(chloromethyl)-5-methyl-4-nitro-2-(trifluoromethoxy)pyridine
CID 134662232
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
2-(chloromethyl)-6-nitro-3-(trifluoromethyl)pyridine
CID 131500569
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene (CID 131370733) is 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)c(CCl)c1[N+](=O)[O-].
What is the InChIKey of 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is AJUQBPUBEKBHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-5-2-3-7(9(11,12)13)6(4-10)8(5)14(15)16/h2-3H,4H2,1H3.
What are the key properties of 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene?
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 253.61 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 131370733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).