2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene

C13H11ClF2OS — CID 81129991

IUPAC2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Cl)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2OS/c1-17-12-4-5-18-13(12)9(14)6-8-2-3-10(15)11(16)7-8/h2-5,7,9H,6H2,1H3
InChIKeyRMSQJTZCUGFTTD-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.56
Rot. Bonds4

About 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene

2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene (PubChem CID 81129991) has the molecular formula C13H11ClF2OS and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene
PubChem CID81129991
Molecular FormulaC13H11ClF2OS
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Cl)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2OS/c1-17-12-4-5-18-13(12)9(14)6-8-2-3-10(15)11(16)7-8/h2-5,7,9H,6H2,1H3
InChIKeyRMSQJTZCUGFTTD-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-chloro-2-(3-methoxythiophen-2-yl)ethyl]pyridine
CID 81140116
2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene
CID 81124018
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene
CID 79974959
N-[2-(3-chloro-4-fluorophenyl)-1-(3-methoxythiophen-2-yl)ethyl]propan-1-amine
CID 103043241
[2-(3-bromo-4-fluorophenyl)-1-(3-methoxythiophen-2-yl)ethyl]hydrazine
CID 105290517
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
CID 81129753
2-(3,4-dimethylphenyl)-1-(3-methoxythiophen-2-yl)ethanol
CID 81129167
2-(3-fluorophenyl)-1-(3-methoxythiophen-2-yl)ethanol
CID 81129535
4-[1-chloro-2-(4-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284003
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 81124104
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]-3-methoxythiophene
CID 81124184
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
CID 61084129

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene?
The IUPAC name of 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene (CID 81129991) is 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene.
What is the SMILES notation for 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene?
The canonical SMILES for 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene is COc1ccsc1C(Cl)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene?
The InChIKey is RMSQJTZCUGFTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2OS/c1-17-12-4-5-18-13(12)9(14)6-8-2-3-10(15)11(16)7-8/h2-5,7,9H,6H2,1H3.
What are the key properties of 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene?
2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene has a molecular weight of 288.75 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene is sourced from PubChem (CID 81129991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).