2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol

C11H16F3NO2 — CID 104648644

IUPAC2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol
SMILESCOCCCCn1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C11H16F3NO2/c1-17-7-3-2-5-15-6-4-9(8-15)10(16)11(12,13)14/h4,6,8,10,16H,2-3,5,7H2,1H3
InChIKeySIJANGHPHPUUNA-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.51
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol (PubChem CID 104648644) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol
PubChem CID104648644
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol
SMILESCOCCCCn1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C11H16F3NO2/c1-17-7-3-2-5-15-6-4-9(8-15)10(16)11(12,13)14/h4,6,8,10,16H,2-3,5,7H2,1H3
InChIKeySIJANGHPHPUUNA-UHFFFAOYSA-N
XLogP2.51
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol (CID 104648644) is 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol is COCCCCn1ccc(C(O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol?
The InChIKey is SIJANGHPHPUUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-17-7-3-2-5-15-6-4-9(8-15)10(16)11(12,13)14/h4,6,8,10,16H,2-3,5,7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol has a molecular weight of 251.25 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrrol-3-yl]ethanol is sourced from PubChem (CID 104648644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).