1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

C16H15Cl2FO2 — CID 63434780

IUPAC1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C16H15Cl2FO2/c1-9-7-13(20-2)14(21-3)8-10(9)16(18)15-11(17)5-4-6-12(15)19/h4-8,16H,1-3H3
InChIKeyUIWVTBCXFXEFGZ-UHFFFAOYSA-N
MW329.20 g/mol
LogP5.13
Rot. Bonds4

About 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 63434780) has the molecular formula C16H15Cl2FO2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID63434780
Molecular FormulaC16H15Cl2FO2
Molecular Weight329.20 g/mol
Exact Mass328.04
IUPAC Name1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C16H15Cl2FO2/c1-9-7-13(20-2)14(21-3)8-10(9)16(18)15-11(17)5-4-6-12(15)19/h4-8,16H,1-3H3
InChIKeyUIWVTBCXFXEFGZ-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.20
LogP ≤ 55.13
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

1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
(2,6-difluorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanol
CID 61081893
[(2-chloro-6-fluorophenyl)-(4-methoxy-2,5-dimethylphenyl)methyl]hydrazine
CID 105332922
(2-chloro-4,5-dimethoxyphenyl)-(2-chloro-6-fluorophenyl)methanamine
CID 43330575
1-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 65432513
1-[chloro-(3-chloro-2-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 107099241
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
1,3-dichloro-2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]benzene
CID 63433354
1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63435134
1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481475
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433736

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 63434780) is 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Cl)c2c(F)cccc2Cl)cc1OC.
What is the InChIKey of 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is UIWVTBCXFXEFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FO2/c1-9-7-13(20-2)14(21-3)8-10(9)16(18)15-11(17)5-4-6-12(15)19/h4-8,16H,1-3H3.
What are the key properties of 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 329.20 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63434780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).