trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C11H16F3NO3 — CID 134966129

IUPACtrifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(OC(F)(F)F)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)18-10(17)15-8(6-16)5-7-3-1-2-4-9(7)15/h7-9,16H,1-6H2/t7-,8-,9-/m0/s1
InChIKeyILTMXGIFIMZHDE-CIUDSAMLSA-N
MW267.25 g/mol
LogP2.27
Rot. Bonds1

About trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 134966129) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID134966129
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametrifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(OC(F)(F)F)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)18-10(17)15-8(6-16)5-7-3-1-2-4-9(7)15/h7-9,16H,1-6H2/t7-,8-,9-/m0/s1
InChIKeyILTMXGIFIMZHDE-CIUDSAMLSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
CID 135059588
(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one
CID 54052496
2-(4,4-Difluorocyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 66900266
[1-tert-butoxycarbonyl-(2S)-octahydroindolyl]methanol
CID 20737787
Tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 23512401
tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-octahydro-1H-indole-1-carboxylate
CID 69151083
Methyl 7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 89843992
2-cyclohexylethyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91075248
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 135179455
(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138487412
(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 138595722

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 134966129) is trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is O=C(OC(F)(F)F)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is ILTMXGIFIMZHDE-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H16F3NO3/c12-11(13,14)18-10(17)15-8(6-16)5-7-3-1-2-4-9(7)15/h7-9,16H,1-6H2/t7-,8-,9-/m0/s1.
What are the key properties of trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 134966129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).