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

C16H16ClFO2 — CID 61084472

IUPAC1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2ccccc2F)cc1OC
InChIInChI=1S/C16H16ClFO2/c1-10-8-14(19-2)15(20-3)9-12(10)16(17)11-6-4-5-7-13(11)18/h4-9,16H,1-3H3
InChIKeyKONHZNVQSNOLJQ-UHFFFAOYSA-N
MW294.75 g/mol
LogP4.48
Rot. Bonds4

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

1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 61084472) has the molecular formula C16H16ClFO2 and a molecular weight of 294.75 g/mol. Its IUPAC name is 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID61084472
Molecular FormulaC16H16ClFO2
Molecular Weight294.75 g/mol
Exact Mass294.08
IUPAC Name1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2ccccc2F)cc1OC
InChIInChI=1S/C16H16ClFO2/c1-10-8-14(19-2)15(20-3)9-12(10)16(17)11-6-4-5-7-13(11)18/h4-9,16H,1-3H3
InChIKeyKONHZNVQSNOLJQ-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 54.48
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-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63434780
1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63435134
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435216
1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481475
(2,6-difluorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanol
CID 61081893
1-bromo-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122
1-[chloro-(3-chloro-2-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 107099241
2-[chloro-(2-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 55197746
1-[chloro-(2,4-difluorophenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62866237
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865699

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 61084472) is 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Cl)c2ccccc2F)cc1OC.
What is the InChIKey of 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is KONHZNVQSNOLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO2/c1-10-8-14(19-2)15(20-3)9-12(10)16(17)11-6-4-5-7-13(11)18/h4-9,16H,1-3H3.
What are the key properties of 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 294.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 61084472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).