2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene

C16H15ClF2O2 — CID 63427430

IUPAC2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)c2ccc(C)c(OC)c2)c(F)c1
InChIInChI=1S/C16H15ClF2O2/c1-9-4-5-10(6-14(9)21-3)16(17)15-12(18)7-11(20-2)8-13(15)19/h4-8,16H,1-3H3
InChIKeyKFNJHGWBSKHKSN-UHFFFAOYSA-N
MW312.74 g/mol
LogP4.62
Rot. Bonds4

About 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene

2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63427430) has the molecular formula C16H15ClF2O2 and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63427430
Molecular FormulaC16H15ClF2O2
Molecular Weight312.74 g/mol
Exact Mass312.07
IUPAC Name2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)c2ccc(C)c(OC)c2)c(F)c1
InChIInChI=1S/C16H15ClF2O2/c1-9-4-5-10(6-14(9)21-3)16(17)15-12(18)7-11(20-2)8-13(15)19/h4-8,16H,1-3H3
InChIKeyKFNJHGWBSKHKSN-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

2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799527
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
CID 61081731
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran
CID 61082313
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 81284211
2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
CID 63427678
4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene
CID 63427206
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431934
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865699
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene (CID 63427430) is 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Cl)c2ccc(C)c(OC)c2)c(F)c1.
What is the InChIKey of 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is KFNJHGWBSKHKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O2/c1-9-4-5-10(6-14(9)21-3)16(17)15-12(18)7-11(20-2)8-13(15)19/h4-8,16H,1-3H3.
What are the key properties of 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene 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 2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63427430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).