2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol

C19H10ClF7OS — CID 13127232

IUPAC2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol
SMILESOC(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C19H10ClF7OS/c20-18(23,24)17(28,19(25,26)27)15-9-14(10-1-5-12(21)6-2-10)16(29-15)11-3-7-13(22)8-4-11/h1-9,28H
InChIKeyWWDLECULVORUTF-UHFFFAOYSA-N
MW454.79 g/mol
LogP6.94
Rot. Bonds4

About 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol

2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol (PubChem CID 13127232) has the molecular formula C19H10ClF7OS and a molecular weight of 454.79 g/mol. Its IUPAC name is 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol
PubChem CID13127232
Molecular FormulaC19H10ClF7OS
Molecular Weight454.79 g/mol
Exact Mass454.00
IUPAC Name2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol
SMILESOC(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C19H10ClF7OS/c20-18(23,24)17(28,19(25,26)27)15-9-14(10-1-5-12(21)6-2-10)16(29-15)11-3-7-13(22)8-4-11/h1-9,28H
InChIKeyWWDLECULVORUTF-UHFFFAOYSA-N
XLogP6.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol?
The IUPAC name of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol (CID 13127232) is 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol.
What is the SMILES notation for 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol?
The canonical SMILES for 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol is OC(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)s1)(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol?
The InChIKey is WWDLECULVORUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF7OS/c20-18(23,24)17(28,19(25,26)27)15-9-14(10-1-5-12(21)6-2-10)16(29-15)11-3-7-13(22)8-4-11/h1-9,28H.
What are the key properties of 2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol?
2-[4,5-bis(4-fluorophenyl)thiophen-2-yl]-1-chloro-1,1,3,3,3-pentafluoropropan-2-ol has a molecular weight of 454.79 g/mol, XLogP of 6.94, 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-chloro-1,1,3,3,3-pentafluoropropan-2-ol is sourced from PubChem (CID 13127232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).