2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

C16H15ClF2O — CID 106879803

IUPAC2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCOc1cc(C(Cl)c2c(C)cc(F)cc2C)ccc1F
InChIInChI=1S/C16H15ClF2O/c1-9-6-12(18)7-10(2)15(9)16(17)11-4-5-13(19)14(8-11)20-3/h4-8,16H,1-3H3
InChIKeyGRGOENRGYTVOEW-UHFFFAOYSA-N
MW296.74 g/mol
LogP4.92
Rot. Bonds3

About 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879803) has the molecular formula C16H15ClF2O and a molecular weight of 296.74 g/mol. Its IUPAC name is 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106879803
Molecular FormulaC16H15ClF2O
Molecular Weight296.74 g/mol
Exact Mass296.08
IUPAC Name2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCOc1cc(C(Cl)c2c(C)cc(F)cc2C)ccc1F
InChIInChI=1S/C16H15ClF2O/c1-9-6-12(18)7-10(2)15(9)16(17)11-4-5-13(19)14(8-11)20-3/h4-8,16H,1-3H3
InChIKeyGRGOENRGYTVOEW-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 81284211
2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63427430
2-[chloro-(2-methoxy-5-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879793
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
CID 61081731
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanol
CID 164892453
(5-chloro-2-methoxyphenyl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879586
2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879788
(4-fluoro-2,6-dimethylphenyl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 106877521
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431934
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 106879803) is 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is COc1cc(C(Cl)c2c(C)cc(F)cc2C)ccc1F.
What is the InChIKey of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is GRGOENRGYTVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O/c1-9-6-12(18)7-10(2)15(9)16(17)11-4-5-13(19)14(8-11)20-3/h4-8,16H,1-3H3.
What are the key properties of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 296.74 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).