3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one

C10H14F3NO — CID 134963144

IUPAC3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
SMILESCC1(C(F)(F)F)C(=O)NC2CCCCC21
InChIInChI=1S/C10H14F3NO/c1-9(10(11,12)13)6-4-2-3-5-7(6)14-8(9)15/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWWHFWOTVVJPENZ-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.24
Rot. Bonds

About 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one

3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one (PubChem CID 134963144) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one.

Molecular Properties

Compound Name3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
PubChem CID134963144
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
SMILESCC1(C(F)(F)F)C(=O)NC2CCCCC21
InChIInChI=1S/C10H14F3NO/c1-9(10(11,12)13)6-4-2-3-5-7(6)14-8(9)15/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWWHFWOTVVJPENZ-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

rel-(3aR,7aR)-Octahydro-2H-indol-2-one
CID 10887991
rac-(3aR,7aR)-octahydro-1H-indol-2-one
CID 11309551
Hexahydroindolinone
CID 12228428
8,8-Difluoro-2-azaspiro[4.5]decan-1-one
CID 131034098
1,3-Dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 135026562
1,3-Dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 135028319
(3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1H-indole-3,1'-cyclohexane]-2-one
CID 363338
rel-(4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one
CID 639392
5-Pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one
CID 54300343
9-Amino-7,7-difluoro-2-azaspiro[4.5]decan-1-one
CID 67108882
(5R)-7,7-difluoro-2-azaspiro[4.5]decan-1-one
CID 68341291
7,7-Difluoro-2-azaspiro[4.5]decan-1-one
CID 77484854

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The IUPAC name of 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one (CID 134963144) is 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one.
What is the SMILES notation for 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The canonical SMILES for 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one is CC1(C(F)(F)F)C(=O)NC2CCCCC21.
What is the InChIKey of 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The InChIKey is WWHFWOTVVJPENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-9(10(11,12)13)6-4-2-3-5-7(6)14-8(9)15/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one has a molecular weight of 221.22 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one is sourced from PubChem (CID 134963144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).