1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene

C15H13Cl2FO — CID 104546404

IUPAC1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene
SMILESCOc1ccc(Cl)cc1C(Cl)c1ccc(C)cc1F
InChIInChI=1S/C15H13Cl2FO/c1-9-3-5-11(13(18)7-9)15(17)12-8-10(16)4-6-14(12)19-2/h3-8,15H,1-2H3
InChIKeyMCYGARDIHVVOJK-UHFFFAOYSA-N
MW299.17 g/mol
LogP5.12
Rot. Bonds3

About 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene

1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene (PubChem CID 104546404) has the molecular formula C15H13Cl2FO and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene
PubChem CID104546404
Molecular FormulaC15H13Cl2FO
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene
SMILESCOc1ccc(Cl)cc1C(Cl)c1ccc(C)cc1F
InChIInChI=1S/C15H13Cl2FO/c1-9-3-5-11(13(18)7-9)15(17)12-8-10(16)4-6-14(12)19-2/h3-8,15H,1-2H3
InChIKeyMCYGARDIHVVOJK-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.17
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene 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

5-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296595
1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylbenzene
CID 113425541
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
1-[chloro-(2-ethoxy-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884602
2-chloro-4-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1-methylbenzene
CID 113425550
1-bromo-5-chloro-3-[chloro-(2-methoxy-5-methylphenyl)methyl]-2-methoxybenzene
CID 63431157
4-chloro-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427370
1-[chloro-(2-fluoro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 62511020
2-[chloro-(2-methoxy-5-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879793
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 79217079
(5-chloro-2-methoxyphenyl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883905
1-(4-chloro-2-fluorophenyl)-1-(2-methoxy-4-methylphenyl)-N-methylmethanamine
CID 106791779

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene (CID 104546404) is 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene is COc1ccc(Cl)cc1C(Cl)c1ccc(C)cc1F.
What is the InChIKey of 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene?
The InChIKey is MCYGARDIHVVOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FO/c1-9-3-5-11(13(18)7-9)15(17)12-8-10(16)4-6-14(12)19-2/h3-8,15H,1-2H3.
What are the key properties of 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene?
1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene has a molecular weight of 299.17 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 104546404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).