[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol

C9H12F3NO2 — CID 66399539

IUPAC[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol
SMILESOCc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)7-15-4-3-13-2-1-8(5-13)6-14/h1-2,5,14H,3-4,6-7H2
InChIKeyASASSRJYSJMICD-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.56
Rot. Bonds5

About [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol

[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol (PubChem CID 66399539) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol
PubChem CID66399539
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol
SMILESOCc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)7-15-4-3-13-2-1-8(5-13)6-14/h1-2,5,14H,3-4,6-7H2
InChIKeyASASSRJYSJMICD-UHFFFAOYSA-N
XLogP1.56
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.56
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 [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol?
The IUPAC name of [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol (CID 66399539) is [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol.
What is the SMILES notation for [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol?
The canonical SMILES for [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol is OCc1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol?
The InChIKey is ASASSRJYSJMICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c10-9(11,12)7-15-4-3-13-2-1-8(5-13)6-14/h1-2,5,14H,3-4,6-7H2.
What are the key properties of [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol?
[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol has a molecular weight of 223.19 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanol is sourced from PubChem (CID 66399539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).