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

C12H9ClF2OS — CID 81124018

IUPAC2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C12H9ClF2OS/c1-16-10-4-5-17-12(10)11(13)7-2-3-8(14)9(15)6-7/h2-6,11H,1H3
InChIKeyMDUAEZUUECPCIG-UHFFFAOYSA-N
MW274.72 g/mol
LogP4.36
Rot. Bonds3

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

2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene (PubChem CID 81124018) has the molecular formula C12H9ClF2OS and a molecular weight of 274.72 g/mol. Its IUPAC name is 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene.

Molecular Properties

Compound Name2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene
PubChem CID81124018
Molecular FormulaC12H9ClF2OS
Molecular Weight274.72 g/mol
Exact Mass274.00
IUPAC Name2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C12H9ClF2OS/c1-16-10-4-5-17-12(10)11(13)7-2-3-8(14)9(15)6-7/h2-6,11H,1H3
InChIKeyMDUAEZUUECPCIG-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[chloro-(3,4-difluorophenyl)methyl]-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

2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 81124104
2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene
CID 81129991
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]-3-methoxythiophene
CID 81124184
2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene
CID 81123179
2-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-3-methoxythiophene
CID 81123904
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
[(3-fluoro-4-methoxyphenyl)-(3-methoxythiophen-2-yl)methyl]hydrazine
CID 105304059
3-chloro-2-[chloro-(3,4-difluorophenyl)methyl]-4-methylthiophene
CID 103404573
[(4-fluoro-3-methylphenyl)-(3-methoxythiophen-2-yl)methyl]hydrazine
CID 105302690
2-[chloro-(3,4-difluorophenyl)methyl]thiophene
CID 61086178
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
3-bromo-2-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 79747373

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene?
The IUPAC name of 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene (CID 81124018) is 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene.
What is the SMILES notation for 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene?
The canonical SMILES for 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene is COc1ccsc1C(Cl)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene?
The InChIKey is MDUAEZUUECPCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2OS/c1-16-10-4-5-17-12(10)11(13)7-2-3-8(14)9(15)6-7/h2-6,11H,1H3.
What are the key properties of 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene?
2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene has a molecular weight of 274.72 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene is sourced from PubChem (CID 81124018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).