2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol

C20H12Cl2F6OS — CID 13127247

IUPAC2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol
SMILESCc1c(C(O)(C(F)(F)Cl)C(F)(F)Cl)sc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H12Cl2F6OS/c1-10-15(11-2-6-13(23)7-3-11)16(12-4-8-14(24)9-5-12)30-17(10)18(29,19(21,25)26)20(22,27)28/h2-9,29H,1H3
InChIKeyBRPAPHOTZZMAOK-UHFFFAOYSA-N
MW485.28 g/mol
LogP7.52
Rot. Bonds5

About 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol

2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol (PubChem CID 13127247) has the molecular formula C20H12Cl2F6OS and a molecular weight of 485.28 g/mol. Its IUPAC name is 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol
PubChem CID13127247
Molecular FormulaC20H12Cl2F6OS
Molecular Weight485.28 g/mol
Exact Mass483.99
IUPAC Name2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol
SMILESCc1c(C(O)(C(F)(F)Cl)C(F)(F)Cl)sc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H12Cl2F6OS/c1-10-15(11-2-6-13(23)7-3-11)16(12-4-8-14(24)9-5-12)30-17(10)18(29,19(21,25)26)20(22,27)28/h2-9,29H,1H3
InChIKeyBRPAPHOTZZMAOK-UHFFFAOYSA-N
XLogP7.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 57.52
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)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol?
The IUPAC name of 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol (CID 13127247) is 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol.
What is the SMILES notation for 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol?
The canonical SMILES for 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol is Cc1c(C(O)(C(F)(F)Cl)C(F)(F)Cl)sc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol?
The InChIKey is BRPAPHOTZZMAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F6OS/c1-10-15(11-2-6-13(23)7-3-11)16(12-4-8-14(24)9-5-12)30-17(10)18(29,19(21,25)26)20(22,27)28/h2-9,29H,1H3.
What are the key properties of 2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol?
2-[4,5-bis(4-fluorophenyl)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol has a molecular weight of 485.28 g/mol, XLogP of 7.52, 5 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)-3-methylthiophen-2-yl]-1,3-dichloro-1,1,3,3-tetrafluoropropan-2-ol is sourced from PubChem (CID 13127247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).