2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene

C15H13ClF2O2 — CID 61081731

IUPAC2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
SMILESCOc1ccc(C(Cl)c2c(F)cccc2F)cc1OC
InChIInChI=1S/C15H13ClF2O2/c1-19-12-7-6-9(8-13(12)20-2)15(16)14-10(17)4-3-5-11(14)18/h3-8,15H,1-2H3
InChIKeyYCZKGUTYKOLSHD-UHFFFAOYSA-N
MW298.72 g/mol
LogP4.31
Rot. Bonds4

About 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene

2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene (PubChem CID 61081731) has the molecular formula C15H13ClF2O2 and a molecular weight of 298.72 g/mol. Its IUPAC name is 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
PubChem CID61081731
Molecular FormulaC15H13ClF2O2
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
SMILESCOc1ccc(C(Cl)c2c(F)cccc2F)cc1OC
InChIInChI=1S/C15H13ClF2O2/c1-19-12-7-6-9(8-13(12)20-2)15(16)14-10(17)4-3-5-11(14)18/h3-8,15H,1-2H3
InChIKeyYCZKGUTYKOLSHD-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 54.31
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-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431934
1-(2,6-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 43481181
2-[(4-bromophenyl)-chloromethyl]-1-fluoro-3-methoxybenzene
CID 65434828
2-bromo-4-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661629
[(2-chloro-6-fluorophenyl)-(3,4-dimethoxyphenyl)methyl]hydrazine
CID 105301084
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
2-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63427430
2-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 65434058
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
(3-chloro-4-methoxyphenyl)-(2,6-difluorophenyl)methanamine
CID 43130972
(3-chloro-4-methoxyphenyl)-(2,6-difluorophenyl)methanol
CID 61099841
4-[chloro-(2-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 61082755

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene?
The IUPAC name of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene (CID 61081731) is 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene is COc1ccc(C(Cl)c2c(F)cccc2F)cc1OC.
What is the InChIKey of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene?
The InChIKey is YCZKGUTYKOLSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2O2/c1-19-12-7-6-9(8-13(12)20-2)15(16)14-10(17)4-3-5-11(14)18/h3-8,15H,1-2H3.
What are the key properties of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene?
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene has a molecular weight of 298.72 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 61081731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).