1-methyl-3-(trichloromethoxy)benzene

C8H7Cl3O — CID 21412926

IUPAC1-methyl-3-(trichloromethoxy)benzene
SMILESCc1cccc(OC(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H7Cl3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2-5H,1H3
InChIKeyGFIAMZRLCLCYHX-UHFFFAOYSA-N
MW225.50 g/mol
LogP3.70
Rot. Bonds1

About 1-methyl-3-(trichloromethoxy)benzene

1-methyl-3-(trichloromethoxy)benzene (PubChem CID 21412926) has the molecular formula C8H7Cl3O and a molecular weight of 225.50 g/mol. Its IUPAC name is 1-methyl-3-(trichloromethoxy)benzene.

Molecular Properties

Compound Name1-methyl-3-(trichloromethoxy)benzene
PubChem CID21412926
Molecular FormulaC8H7Cl3O
Molecular Weight225.50 g/mol
Exact Mass223.96
IUPAC Name1-methyl-3-(trichloromethoxy)benzene
SMILESCc1cccc(OC(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H7Cl3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2-5H,1H3
InChIKeyGFIAMZRLCLCYHX-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-methyl-3-(trichloromethoxy)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

ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-(2-methoxypropan-2-yloxy)-3-methylbenzene
CID 141192093
1-methyl-3-(trifluoromethoxy)benzene;sulfuryl dichloride
CID 161048134
3-methyl-3-(3-methylphenoxy)butanenitrile
CID 82075441
1-(1,1-difluoropropoxy)-3-methylbenzene
CID 67588241
1-(1,1,2,3,3,3-hexafluoropropoxy)-3-methylbenzene
CID 152766839
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
N,2-dimethyl-2-(3-methylphenoxy)propanamide
CID 58376836
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625
1-methyl-3-methylsulfanyloxybenzene
CID 58741885
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trichloromethoxy)benzene?
The IUPAC name of 1-methyl-3-(trichloromethoxy)benzene (CID 21412926) is 1-methyl-3-(trichloromethoxy)benzene.
What is the SMILES notation for 1-methyl-3-(trichloromethoxy)benzene?
The canonical SMILES for 1-methyl-3-(trichloromethoxy)benzene is Cc1cccc(OC(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-methyl-3-(trichloromethoxy)benzene?
The InChIKey is GFIAMZRLCLCYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methyl-3-(trichloromethoxy)benzene?
1-methyl-3-(trichloromethoxy)benzene has a molecular weight of 225.50 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trichloromethoxy)benzene is sourced from PubChem (CID 21412926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).