1,3-dimethoxy-2-(trichloromethyl)benzene

C9H9Cl3O2 — CID 174688195

IUPAC1,3-dimethoxy-2-(trichloromethyl)benzene
SMILESCOc1cccc(OC)c1C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3O2/c1-13-6-4-3-5-7(14-2)8(6)9(10,11)12/h3-5H,1-2H3
InChIKeyVJBTWEICFTVWBQ-UHFFFAOYSA-N
MW255.53 g/mol
LogP3.53
Rot. Bonds2

About 1,3-dimethoxy-2-(trichloromethyl)benzene

1,3-dimethoxy-2-(trichloromethyl)benzene (PubChem CID 174688195) has the molecular formula C9H9Cl3O2 and a molecular weight of 255.53 g/mol. Its IUPAC name is 1,3-dimethoxy-2-(trichloromethyl)benzene.

Molecular Properties

Compound Name1,3-dimethoxy-2-(trichloromethyl)benzene
PubChem CID174688195
Molecular FormulaC9H9Cl3O2
Molecular Weight255.53 g/mol
Exact Mass253.97
IUPAC Name1,3-dimethoxy-2-(trichloromethyl)benzene
SMILESCOc1cccc(OC)c1C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3O2/c1-13-6-4-3-5-7(14-2)8(6)9(10,11)12/h3-5H,1-2H3
InChIKeyVJBTWEICFTVWBQ-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(2,6-dimethoxyphenyl)-phosphanylmethyl]-1,1,3,3-tetrakis(2,6-dimethoxyphenyl)-2-methyl-3-phosphanylpropyl]phosphane
CID 19417903
1-chloro-2-methoxybenzene
CID 13011
2-tert-butyl-1-iodo-3-methoxybenzene
CID 146377094
2,2-dibromo-2-(2,6-dimethoxyphenyl)acetaldehyde
CID 87481977
3-(2,6-dimethoxyphenyl)pentan-3-amine
CID 116809908
1,2-dichloro-3-[3-methoxy-2-(trifluoromethyl)phenyl]benzene
CID 119017007
1-(4-chlorophenyl)-1-(2,6-dimethoxyphenyl)ethanamine
CID 116809899
2-(1,1-difluoroethyl)-3-methoxyphenol
CID 84661311
2-chloro-6-methoxybenzenethiol
CID 91874124
2-tert-butyl-3-methoxybenzoyl chloride
CID 143795822
2-(2,6-dimethoxyphenyl)-2-hydroxypropanediamide
CID 70450290
3-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 116811364

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-(trichloromethyl)benzene?
The IUPAC name of 1,3-dimethoxy-2-(trichloromethyl)benzene (CID 174688195) is 1,3-dimethoxy-2-(trichloromethyl)benzene.
What is the SMILES notation for 1,3-dimethoxy-2-(trichloromethyl)benzene?
The canonical SMILES for 1,3-dimethoxy-2-(trichloromethyl)benzene is COc1cccc(OC)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1,3-dimethoxy-2-(trichloromethyl)benzene?
The InChIKey is VJBTWEICFTVWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O2/c1-13-6-4-3-5-7(14-2)8(6)9(10,11)12/h3-5H,1-2H3.
What are the key properties of 1,3-dimethoxy-2-(trichloromethyl)benzene?
1,3-dimethoxy-2-(trichloromethyl)benzene has a molecular weight of 255.53 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-(trichloromethyl)benzene is sourced from PubChem (CID 174688195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).