1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

C9H12F3NO2 — CID 103210300

IUPAC1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cc[nH]c1
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)6-15-4-2-8(14)7-1-3-13-5-7/h1,3,5,8,13-14H,2,4,6H2
InChIKeyQWSSQQXXNPTIPG-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.02
Rot. Bonds5

About 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103210300) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103210300
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cc[nH]c1
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)6-15-4-2-8(14)7-1-3-13-5-7/h1,3,5,8,13-14H,2,4,6H2
InChIKeyQWSSQQXXNPTIPG-UHFFFAOYSA-N
XLogP2.02
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103210300) is 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is OC(CCOCC(F)(F)F)c1cc[nH]c1.
What is the InChIKey of 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is QWSSQQXXNPTIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c10-9(11,12)6-15-4-2-8(14)7-1-3-13-5-7/h1,3,5,8,13-14H,2,4,6H2.
What are the key properties of 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 223.19 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103210300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).