1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one

C12H12F3NO — CID 116596983

IUPAC1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)C1Cc2ccccc2N1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)6-5-11(17)10-7-8-3-1-2-4-9(8)16-10/h1-4,10,16H,5-7H2
InChIKeyIGWZJTMYZNELQN-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.93
Rot. Bonds3

About 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one

1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 116596983) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one
PubChem CID116596983
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)C1Cc2ccccc2N1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)6-5-11(17)10-7-8-3-1-2-4-9(8)16-10/h1-4,10,16H,5-7H2
InChIKeyIGWZJTMYZNELQN-UHFFFAOYSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2,3-dihydro-1H-indol-2-yl]propan-1-one
CID 67580634
(2S)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61147921
1-(2,3-dihydro-1H-indol-2-yl)-4-phenylbutan-1-one
CID 116596816
bis(2,3-dihydro-1H-indol-2-yl)methanone
CID 174436301
1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one
CID 116596820
1-(2,3-dihydro-1H-indol-2-yl)-2-propan-2-yloxyethanone
CID 116596831
2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262217
2,3-dihydro-1H-indole-2-carboxylic acid;methanol
CID 174391428
1-(2,3-dihydro-1H-indol-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116597015
N-hydroxy-2,3-dihydro-1H-indole-2-carboxamide
CID 77014605
[(2S)-2,3-dihydro-1H-indol-2-yl]-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220795
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3-dihydro-1H-indole-2-carboxamide
CID 107852883

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one (CID 116596983) is 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)C1Cc2ccccc2N1.
What is the InChIKey of 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is IGWZJTMYZNELQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)6-5-11(17)10-7-8-3-1-2-4-9(8)16-10/h1-4,10,16H,5-7H2.
What are the key properties of 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one?
1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 243.23 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116596983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).