2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol

C20H13F7OS — CID 13127246

IUPAC2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol
SMILESCC(O)(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H13F7OS/c1-18(28,19(23,24)20(25,26)27)16-10-15(11-2-6-13(21)7-3-11)17(29-16)12-4-8-14(22)9-5-12/h2-10,28H,1H3
InChIKeyGCVFDFLNTITJDH-UHFFFAOYSA-N
MW434.38 g/mol
LogP6.77
Rot. Bonds4

About 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol

2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol (PubChem CID 13127246) has the molecular formula C20H13F7OS and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol.

Molecular Properties

Compound Name2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol
PubChem CID13127246
Molecular FormulaC20H13F7OS
Molecular Weight434.38 g/mol
Exact Mass434.06
IUPAC Name2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol
SMILESCC(O)(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H13F7OS/c1-18(28,19(23,24)20(25,26)27)16-10-15(11-2-6-13(21)7-3-11)17(29-16)12-4-8-14(22)9-5-12/h2-10,28H,1H3
InChIKeyGCVFDFLNTITJDH-UHFFFAOYSA-N
XLogP6.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 56.77
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 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
The IUPAC name of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol (CID 13127246) is 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol.
What is the SMILES notation for 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
The canonical SMILES for 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol is CC(O)(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
The InChIKey is GCVFDFLNTITJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7OS/c1-18(28,19(23,24)20(25,26)27)16-10-15(11-2-6-13(21)7-3-11)17(29-16)12-4-8-14(22)9-5-12/h2-10,28H,1H3.
What are the key properties of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-3,3,4,4,4-pentafluorobutan-2-ol has a molecular weight of 434.38 g/mol, XLogP of 6.77, 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]-3,3,4,4,4-pentafluorobutan-2-ol is sourced from PubChem (CID 13127246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).