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

C13H18F3NO2 — CID 79103203

IUPACcyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol
SMILESOC(c1ccn(CCCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)9-19-7-1-5-17-6-4-11(8-17)12(18)10-2-3-10/h4,6,8,10,12,18H,1-3,5,7,9H2
InChIKeyJURNQEBPJJLJNG-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.90
Rot. Bonds7

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

cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol (PubChem CID 79103203) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol.

Molecular Properties

Compound Namecyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol
PubChem CID79103203
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Namecyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol
SMILESOC(c1ccn(CCCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)9-19-7-1-5-17-6-4-11(8-17)12(18)10-2-3-10/h4,6,8,10,12,18H,1-3,5,7,9H2
InChIKeyJURNQEBPJJLJNG-UHFFFAOYSA-N
XLogP2.90
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.90
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 cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol?
The IUPAC name of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol (CID 79103203) is cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol.
What is the SMILES notation for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol?
The canonical SMILES for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol is OC(c1ccn(CCCOCC(F)(F)F)c1)C1CC1.
What is the InChIKey of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol?
The InChIKey is JURNQEBPJJLJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c14-13(15,16)9-19-7-1-5-17-6-4-11(8-17)12(18)10-2-3-10/h4,6,8,10,12,18H,1-3,5,7,9H2.
What are the key properties of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol?
cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol has a molecular weight of 277.29 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanol is sourced from PubChem (CID 79103203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).