1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol

C13H8ClF5OS — CID 162511359

IUPAC1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol
SMILESOC(c1cccc(Cl)c1)(c1cccs1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF5OS/c14-9-4-1-3-8(7-9)11(20,10-5-2-6-21-10)12(15,16)13(17,18)19/h1-7,20H
InChIKeyCAGXMDSNIGZLIU-UHFFFAOYSA-N
MW342.72 g/mol
LogP4.84
Rot. Bonds3

About 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol

1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol (PubChem CID 162511359) has the molecular formula C13H8ClF5OS and a molecular weight of 342.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol
PubChem CID162511359
Molecular FormulaC13H8ClF5OS
Molecular Weight342.72 g/mol
Exact Mass341.99
IUPAC Name1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol
SMILESOC(c1cccc(Cl)c1)(c1cccs1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF5OS/c14-9-4-1-3-8(7-9)11(20,10-5-2-6-21-10)12(15,16)13(17,18)19/h1-7,20H
InChIKeyCAGXMDSNIGZLIU-UHFFFAOYSA-N
XLogP4.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.72
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol?
The IUPAC name of 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol (CID 162511359) is 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol?
The canonical SMILES for 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol is OC(c1cccc(Cl)c1)(c1cccs1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol?
The InChIKey is CAGXMDSNIGZLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF5OS/c14-9-4-1-3-8(7-9)11(20,10-5-2-6-21-10)12(15,16)13(17,18)19/h1-7,20H.
What are the key properties of 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol?
1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol has a molecular weight of 342.72 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-ol is sourced from PubChem (CID 162511359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).