2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol

C20H15F5OS — CID 13127245

IUPAC2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)C(F)(F)F
InChIInChI=1S/C20H15F5OS/c1-2-19(26,20(23,24)25)17-11-16(12-3-7-14(21)8-4-12)18(27-17)13-5-9-15(22)10-6-13/h3-11,26H,2H2,1H3
InChIKeyWIIFPGSUEFQRFW-UHFFFAOYSA-N
MW398.40 g/mol
LogP6.52
Rot. Bonds4

About 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol

2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 13127245) has the molecular formula C20H15F5OS and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID13127245
Molecular FormulaC20H15F5OS
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)C(F)(F)F
InChIInChI=1S/C20H15F5OS/c1-2-19(26,20(23,24)25)17-11-16(12-3-7-14(21)8-4-12)18(27-17)13-5-9-15(22)10-6-13/h3-11,26H,2H2,1H3
InChIKeyWIIFPGSUEFQRFW-UHFFFAOYSA-N
XLogP6.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol (CID 13127245) is 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol is CCC(O)(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)C(F)(F)F.
What is the InChIKey of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is WIIFPGSUEFQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5OS/c1-2-19(26,20(23,24)25)17-11-16(12-3-7-14(21)8-4-12)18(27-17)13-5-9-15(22)10-6-13/h3-11,26H,2H2,1H3.
What are the key properties of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol?
2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 398.40 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 13127245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).