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

C13H18F3NO2 — CID 79105009

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-2-4-12(18)11-5-7-17(9-11)6-3-8-19-10-13(14,15)16/h5,7,9H,2-4,6,8,10H2,1H3
InChIKeyVOGCSJHYQOHRHZ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.44
Rot. Bonds8

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

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one (PubChem CID 79105009) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one
PubChem CID79105009
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-2-4-12(18)11-5-7-17(9-11)6-3-8-19-10-13(14,15)16/h5,7,9H,2-4,6,8,10H2,1H3
InChIKeyVOGCSJHYQOHRHZ-UHFFFAOYSA-N
XLogP3.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.44
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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Related Compounds

3-Acetyl-1-methylpyrrole
CID 523057
2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
CID 14968208
3-Acetyl-2-difluoromethyl-N-methylpyrrole
CID 75530047
3-Acetyl-1-ethenylpyrrole
CID 10606786
1-(1-Butyl-1H-pyrrol-3-yl)ethanone
CID 15112379
1-(1-Isobutyl-1H-pyrrol-3-yl)ethanone
CID 15112380
1-(1-(tert-butyl)-1H-pyrrol-3-yl)ethanone
CID 15112382
1-(1-benzyl-1H-pyrrol-3-yl)ethanone
CID 15717746
1-(1-tert-Butyl-1H-pyrrol-3-yl)-2,2,2-trifluoroethan-1-one
CID 45081189
1-(1-Methyl-2-(trifluoromethyl)-1H-pyrrol-3-yl)ethan-1-one
CID 75530282
1-[1-Methyl-2-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 135075410
1-(1-(sec-Butyl)-1H-pyrrol-3-yl)ethanone
CID 15112381

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one (CID 79105009) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one?
The InChIKey is VOGCSJHYQOHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-2-4-12(18)11-5-7-17(9-11)6-3-8-19-10-13(14,15)16/h5,7,9H,2-4,6,8,10H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one has a molecular weight of 277.29 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79105009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).