1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol

C25H16F15NO — CID 168869295

IUPAC1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol
SMILESCc1c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)n(Cc2ccccc2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H16F15NO/c1-12-17(10-20(26,27)23(34,35)24(36,37)25(38,39)40)19(42)41(11-13-5-3-2-4-6-13)18(12)14-7-15(21(28,29)30)9-16(8-14)22(31,32)33/h2-9,42H,10-11H2,1H3
InChIKeyGBBRQMVYWHOLGO-UHFFFAOYSA-N
MW631.38 g/mol
LogP9.27
Rot. Bonds7

About 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol

1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol (PubChem CID 168869295) has the molecular formula C25H16F15NO and a molecular weight of 631.38 g/mol. Its IUPAC name is 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol.

Molecular Properties

Compound Name1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol
PubChem CID168869295
Molecular FormulaC25H16F15NO
Molecular Weight631.38 g/mol
Exact Mass631.10
IUPAC Name1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol
SMILESCc1c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)n(Cc2ccccc2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H16F15NO/c1-12-17(10-20(26,27)23(34,35)24(36,37)25(38,39)40)19(42)41(11-13-5-3-2-4-6-13)18(12)14-7-15(21(28,29)30)9-16(8-14)22(31,32)33/h2-9,42H,10-11H2,1H3
InChIKeyGBBRQMVYWHOLGO-UHFFFAOYSA-N
XLogP9.27
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.38
LogP ≤ 59.27
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 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol?
The IUPAC name of 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol (CID 168869295) is 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol.
What is the SMILES notation for 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol?
The canonical SMILES for 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol is Cc1c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)n(Cc2ccccc2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol?
The InChIKey is GBBRQMVYWHOLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F15NO/c1-12-17(10-20(26,27)23(34,35)24(36,37)25(38,39)40)19(42)41(11-13-5-3-2-4-6-13)18(12)14-7-15(21(28,29)30)9-16(8-14)22(31,32)33/h2-9,42H,10-11H2,1H3.
What are the key properties of 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol?
1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol has a molecular weight of 631.38 g/mol, XLogP of 9.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol is sourced from PubChem (CID 168869295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).