1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H11F4NO2 — CID 103206688

IUPAC1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H11F4NO2/c14-8-1-2-11-9(5-8)10(6-18-11)12(19)3-4-20-7-13(15,16)17/h1-2,5-6,18H,3-4,7H2
InChIKeySXPJJSTYGBZQQP-UHFFFAOYSA-N
MW289.23 g/mol
LogP3.46
Rot. Bonds5

About 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206688) has the molecular formula C13H11F4NO2 and a molecular weight of 289.23 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206688
Molecular FormulaC13H11F4NO2
Molecular Weight289.23 g/mol
Exact Mass289.07
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H11F4NO2/c14-8-1-2-11-9(5-8)10(6-18-11)12(19)3-4-20-7-13(15,16)17/h1-2,5-6,18H,3-4,7H2
InChIKeySXPJJSTYGBZQQP-UHFFFAOYSA-N
XLogP3.46
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206582
2-chloro-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 931809
1-(5-fluoro-1H-indol-3-yl)-2-(4-fluorophenyl)ethanone
CID 63841273
1-(7-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103474326
3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
CID 107919828
5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307
2-(ethylamino)-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 82493978
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113230951
1-(5-fluoro-1H-indol-3-yl)-2-(propan-2-ylamino)ethanone
CID 82496275
2-cyclopentyl-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 53417022

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206688) is 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is SXPJJSTYGBZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO2/c14-8-1-2-11-9(5-8)10(6-18-11)12(19)3-4-20-7-13(15,16)17/h1-2,5-6,18H,3-4,7H2.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 289.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).