2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene

C15H11Cl3F2O — CID 63427176

IUPAC2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)Cc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C15H11Cl3F2O/c1-21-9-6-13(19)15(14(20)7-9)12(18)5-8-2-3-10(16)11(17)4-8/h2-4,6-7,12H,5H2,1H3
InChIKeyCNLUONIJSPWDBC-UHFFFAOYSA-N
MW351.61 g/mol
LogP5.80
Rot. Bonds4

About 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene

2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63427176) has the molecular formula C15H11Cl3F2O and a molecular weight of 351.61 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63427176
Molecular FormulaC15H11Cl3F2O
Molecular Weight351.61 g/mol
Exact Mass349.98
IUPAC Name2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)Cc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C15H11Cl3F2O/c1-21-9-6-13(19)15(14(20)7-9)12(18)5-8-2-3-10(16)11(17)4-8/h2-4,6-7,12H,5H2,1H3
InChIKeyCNLUONIJSPWDBC-UHFFFAOYSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.61
LogP ≤ 55.80
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-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427344
2-(3,4-dichlorophenyl)-1-(2-fluoro-4-methoxyphenyl)ethanol
CID 63047363
1,2-dichloro-4-[2-chloro-2-(2,5-dimethoxyphenyl)ethyl]benzene
CID 63429579
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 55149547
1-chloro-2-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63520420
2-(3-chloro-4-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanol
CID 103038976
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003
1,2-dichloro-4-[2-chloro-2-(2,4-difluorophenyl)ethyl]benzene
CID 63433697
1-(2,6-difluoro-4-methoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 61099781
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)propan-2-amine
CID 103039883
2-(3,4-dichlorophenyl)-1-(2,6-dimethoxyphenyl)ethanol
CID 63045810
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene (CID 63427176) is 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Cl)Cc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is CNLUONIJSPWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3F2O/c1-21-9-6-13(19)15(14(20)7-9)12(18)5-8-2-3-10(16)11(17)4-8/h2-4,6-7,12H,5H2,1H3.
What are the key properties of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 351.61 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63427176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).