1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione

C16H12F3NO2 — CID 69108604

IUPAC1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2C(F)(F)F)C2CC=CC=C12
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)12-7-3-1-5-10(12)9-20-13-8-4-2-6-11(13)14(21)15(20)22/h1-7,13H,8-9H2
InChIKeyYDORHHASHAYRFU-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.87
Rot. Bonds2

About 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione

1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione (PubChem CID 69108604) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione
PubChem CID69108604
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2C(F)(F)F)C2CC=CC=C12
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)12-7-3-1-5-10(12)9-20-13-8-4-2-6-11(13)14(21)15(20)22/h1-7,13H,8-9H2
InChIKeyYDORHHASHAYRFU-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
CID 79515562
(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 165420173
3,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71977050
2-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 175838472
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 115101791
2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol
CID 163581635
4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-pyrrol-2-one
CID 172685270
ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 66644833
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione (CID 69108604) is 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione is O=C1C(=O)N(Cc2ccccc2C(F)(F)F)C2CC=CC=C12.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione?
The InChIKey is YDORHHASHAYRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c17-16(18,19)12-7-3-1-5-10(12)9-20-13-8-4-2-6-11(13)14(21)15(20)22/h1-7,13H,8-9H2.
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione?
1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione has a molecular weight of 307.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69108604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).