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

C11H14F3NO2 — CID 79098640

IUPAC1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2/c1-2-10(16)9-3-4-15(7-9)5-6-17-8-11(12,13)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNSRSYEGKUUVJLO-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.66
Rot. Bonds6

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

1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098640) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one
PubChem CID79098640
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2/c1-2-10(16)9-3-4-15(7-9)5-6-17-8-11(12,13)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNSRSYEGKUUVJLO-UHFFFAOYSA-N
XLogP2.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.66
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 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one (CID 79098640) is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one?
The InChIKey is NSRSYEGKUUVJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-2-10(16)9-3-4-15(7-9)5-6-17-8-11(12,13)14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one?
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one has a molecular weight of 249.23 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).