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

C12H16F3NO2 — CID 79108372

IUPAC1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2/c1-2-3-11(17)10-4-5-16(8-10)6-7-18-9-12(13,14)15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWMFIDCBWOICGBR-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.05
Rot. Bonds7

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

1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one (PubChem CID 79108372) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one
PubChem CID79108372
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2/c1-2-3-11(17)10-4-5-16(8-10)6-7-18-9-12(13,14)15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWMFIDCBWOICGBR-UHFFFAOYSA-N
XLogP3.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
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 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one (CID 79108372) is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one?
The InChIKey is WMFIDCBWOICGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-2-3-11(17)10-4-5-16(8-10)6-7-18-9-12(13,14)15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one?
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one has a molecular weight of 263.26 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 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79108372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).