3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one

C11H6F7NO3 — CID 164519580

IUPAC3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2C1(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C11H6F7NO3/c12-8(10(21,22)11(16,17)18)5-2-1-4(9(13,14)15)3-6(5)19-7(8)20/h1-3,21-22H,(H,19,20)
InChIKeyOTKKDHVEMYZFQR-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.07
Rot. Bonds1

About 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one

3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 164519580) has the molecular formula C11H6F7NO3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID164519580
Molecular FormulaC11H6F7NO3
Molecular Weight333.16 g/mol
Exact Mass333.02
IUPAC Name3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2C1(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C11H6F7NO3/c12-8(10(21,22)11(16,17)18)5-2-1-4(9(13,14)15)3-6(5)19-7(8)20/h1-3,21-22H,(H,19,20)
InChIKeyOTKKDHVEMYZFQR-UHFFFAOYSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid
CID 131872457
(3S)-3-(5-chloro-2-hydroxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 122490665
6-(trifluoromethyl)spiro[1H-indole-3,4'-oxane]-2-one
CID 125421520
3-(4,5-dichloro-2-hydroxyphenyl)-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
CID 10970879
(3S)-3-methyl-3-pyridin-4-yl-6-(trifluoromethyl)-1H-indol-2-one
CID 162358151
methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate
CID 175883383
3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
CID 115502336
3-(5-chloro-2-hydroxy-3-iodophenyl)-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
CID 11145115
3-(5-chloro-2-methylsulfanylphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 18412763
(3R)-3-(5-chloro-2-hydroxyphenyl)-3-ethyl-6-(trifluoromethyl)-1H-indol-2-one
CID 178002990
3-(benzylamino)-3-methyl-6-(trifluoromethyl)-1H-indol-2-one
CID 122390604
3-[5-chloro-2-(tritritiomethoxy)phenyl]-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 11079059

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one (CID 164519580) is 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(C(F)(F)F)ccc2C1(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is OTKKDHVEMYZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F7NO3/c12-8(10(21,22)11(16,17)18)5-2-1-4(9(13,14)15)3-6(5)19-7(8)20/h1-3,21-22H,(H,19,20).
What are the key properties of 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one?
3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 333.16 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 164519580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).