1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol

C18H12F5NO — CID 13371359

IUPAC1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)F
InChIInChI=1S/C18H12F5NO/c19-12-5-1-10(2-6-12)14-9-15(17(25)18(21,22)23)24-16(14)11-3-7-13(20)8-4-11/h1-9,17,24-25H
InChIKeyRMCRXSBPUSNZJR-UHFFFAOYSA-N
MW353.29 g/mol
LogP5.22
Rot. Bonds3

About 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol

1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol (PubChem CID 13371359) has the molecular formula C18H12F5NO and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol
PubChem CID13371359
Molecular FormulaC18H12F5NO
Molecular Weight353.29 g/mol
Exact Mass353.08
IUPAC Name1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)F
InChIInChI=1S/C18H12F5NO/c19-12-5-1-10(2-6-12)14-9-15(17(25)18(21,22)23)24-16(14)11-3-7-13(20)8-4-11/h1-9,17,24-25H
InChIKeyRMCRXSBPUSNZJR-UHFFFAOYSA-N
XLogP5.22
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.29
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol (CID 13371359) is 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol is OC(c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)F.
What is the InChIKey of 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is RMCRXSBPUSNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO/c19-12-5-1-10(2-6-12)14-9-15(17(25)18(21,22)23)24-16(14)11-3-7-13(20)8-4-11/h1-9,17,24-25H.
What are the key properties of 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol?
1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 353.29 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 13371359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).