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

C13H16F3NO2 — CID 79096995

IUPACcyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone
SMILESO=C(c1ccn(CCCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)9-19-7-1-5-17-6-4-11(8-17)12(18)10-2-3-10/h4,6,8,10H,1-3,5,7,9H2
InChIKeyVFWILDIPYJIEAB-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.05
Rot. Bonds7

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

cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone (PubChem CID 79096995) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone
PubChem CID79096995
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namecyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone
SMILESO=C(c1ccn(CCCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)9-19-7-1-5-17-6-4-11(8-17)12(18)10-2-3-10/h4,6,8,10H,1-3,5,7,9H2
InChIKeyVFWILDIPYJIEAB-UHFFFAOYSA-N
XLogP3.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
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]methanone?
The IUPAC name of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone (CID 79096995) is cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone?
The canonical SMILES for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone is O=C(c1ccn(CCCOCC(F)(F)F)c1)C1CC1.
What is the InChIKey of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone?
The InChIKey is VFWILDIPYJIEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-13(15,16)9-19-7-1-5-17-6-4-11(8-17)12(18)10-2-3-10/h4,6,8,10H,1-3,5,7,9H2.
What are the key properties of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone?
cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone has a molecular weight of 275.27 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 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]methanone is sourced from PubChem (CID 79096995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).