1,3,3-trifluoroindol-2-one

C8H4F3NO — CID 154502193

IUPAC1,3,3-trifluoroindol-2-one
SMILESO=C1N(F)c2ccccc2C1(F)F
InChIInChI=1S/C8H4F3NO/c9-8(10)5-3-1-2-4-6(5)12(11)7(8)13/h1-4H
InChIKeyMDLXSKNDNGBSCS-UHFFFAOYSA-N
MW187.12 g/mol
LogP2.01
Rot. Bonds

About 1,3,3-trifluoroindol-2-one

1,3,3-trifluoroindol-2-one (PubChem CID 154502193) has the molecular formula C8H4F3NO and a molecular weight of 187.12 g/mol. Its IUPAC name is 1,3,3-trifluoroindol-2-one.

Molecular Properties

Compound Name1,3,3-trifluoroindol-2-one
PubChem CID154502193
Molecular FormulaC8H4F3NO
Molecular Weight187.12 g/mol
Exact Mass187.02
IUPAC Name1,3,3-trifluoroindol-2-one
SMILESO=C1N(F)c2ccccc2C1(F)F
InChIInChI=1S/C8H4F3NO/c9-8(10)5-3-1-2-4-6(5)12(11)7(8)13/h1-4H
InChIKeyMDLXSKNDNGBSCS-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3,3-difluoroindol-2-one
CID 123345946
(3R)-3-fluoro-3-(2-fluorophenyl)-1-methylindol-2-one
CID 135062562
1,4,4-trimethyl-3,1-benzoxazin-2-one
CID 30633
1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one
CID 66652531
9,9,10-trimethylacridine
CID 610451
(3S)-3-[(3S)-3-fluoro-1-methyl-2-oxoindol-3-yl]-3-hydroxy-1-methylindol-2-one
CID 139095917
3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
CID 157034638
CID 165088007
CID 165088007
2,2-difluoro-4-methyl-1,4-benzoxazin-3-one
CID 83853065
[4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid
CID 138469939
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trifluoroindol-2-one?
The IUPAC name of 1,3,3-trifluoroindol-2-one (CID 154502193) is 1,3,3-trifluoroindol-2-one.
What is the SMILES notation for 1,3,3-trifluoroindol-2-one?
The canonical SMILES for 1,3,3-trifluoroindol-2-one is O=C1N(F)c2ccccc2C1(F)F.
What is the InChIKey of 1,3,3-trifluoroindol-2-one?
The InChIKey is MDLXSKNDNGBSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO/c9-8(10)5-3-1-2-4-6(5)12(11)7(8)13/h1-4H.
What are the key properties of 1,3,3-trifluoroindol-2-one?
1,3,3-trifluoroindol-2-one has a molecular weight of 187.12 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trifluoroindol-2-one is sourced from PubChem (CID 154502193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).