1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

C16H15ClF2O2 — CID 61085061

IUPAC1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C16H15ClF2O2/c1-9-6-14(20-2)15(21-3)8-11(9)16(17)10-4-5-12(18)13(19)7-10/h4-8,16H,1-3H3
InChIKeyZZVJQZLTGIWWEQ-UHFFFAOYSA-N
MW312.74 g/mol
LogP4.62
Rot. Bonds4

About 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 61085061) has the molecular formula C16H15ClF2O2 and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID61085061
Molecular FormulaC16H15ClF2O2
Molecular Weight312.74 g/mol
Exact Mass312.07
IUPAC Name1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C16H15ClF2O2/c1-9-6-14(20-2)15(21-3)8-11(9)16(17)10-4-5-12(18)13(19)7-10/h4-8,16H,1-3H3
InChIKeyZZVJQZLTGIWWEQ-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 54.62
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-(3-fluoro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865699
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 81284211
1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 103210753
2-[chloro-(3,4-difluorophenyl)methyl]-4-fluoro-1-methylbenzene
CID 63431490
1-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447592
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 107958879
4-chloro-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434447
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63434780
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
1-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 82876669

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 61085061) is 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Cl)c2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is ZZVJQZLTGIWWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O2/c1-9-6-14(20-2)15(21-3)8-11(9)16(17)10-4-5-12(18)13(19)7-10/h4-8,16H,1-3H3.
What are the key properties of 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 312.74 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 61085061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).