2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane

C13H7ClF4OS — CID 89309503

IUPAC2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane
SMILESFc1ccc(C2(C(F)(F)c3ccc(Cl)s3)CO2)c(F)c1
InChIInChI=1S/C13H7ClF4OS/c14-11-4-3-10(20-11)13(17,18)12(6-19-12)8-2-1-7(15)5-9(8)16/h1-5H,6H2
InChIKeyODLIMUVSCYTGMD-UHFFFAOYSA-N
MW322.71 g/mol
LogP4.70
Rot. Bonds3

About 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane

2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane (PubChem CID 89309503) has the molecular formula C13H7ClF4OS and a molecular weight of 322.71 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane
PubChem CID89309503
Molecular FormulaC13H7ClF4OS
Molecular Weight322.71 g/mol
Exact Mass321.98
IUPAC Name2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane
SMILESFc1ccc(C2(C(F)(F)c3ccc(Cl)s3)CO2)c(F)c1
InChIInChI=1S/C13H7ClF4OS/c14-11-4-3-10(20-11)13(17,18)12(6-19-12)8-2-1-7(15)5-9(8)16/h1-5H,6H2
InChIKeyODLIMUVSCYTGMD-UHFFFAOYSA-N
XLogP4.70
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane (CID 89309503) is 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane is Fc1ccc(C2(C(F)(F)c3ccc(Cl)s3)CO2)c(F)c1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane?
The InChIKey is ODLIMUVSCYTGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4OS/c14-11-4-3-10(20-11)13(17,18)12(6-19-12)8-2-1-7(15)5-9(8)16/h1-5H,6H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane?
2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane has a molecular weight of 322.71 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)-difluoromethyl]-2-(2,4-difluorophenyl)oxirane is sourced from PubChem (CID 89309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).