6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde

C10H14F3NO — CID 170906556

IUPAC6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde
SMILESO=CC1CNC2CC(C(F)(F)F)CCC12
InChIInChI=1S/C10H14F3NO/c11-10(12,13)7-1-2-8-6(5-15)4-14-9(8)3-7/h5-9,14H,1-4H2
InChIKeyYLPFBHXNOCVNJG-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.75
Rot. Bonds1

About 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde

6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde (PubChem CID 170906556) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde
PubChem CID170906556
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde
SMILESO=CC1CNC2CC(C(F)(F)F)CCC12
InChIInChI=1S/C10H14F3NO/c11-10(12,13)7-1-2-8-6(5-15)4-14-9(8)3-7/h5-9,14H,1-4H2
InChIKeyYLPFBHXNOCVNJG-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde with MolForge

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Related Compounds

5-(trifluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]piperidine
CID 5231212
trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 97010124
3-(trifluoromethyl)cyclobutane-1-carbaldehyde
CID 131335536
8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
CID 66217783
2-chloro-4-(trifluoromethyl)piperidine
CID 42628809
(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 97357216
2-(3-ethylcyclohexyl)-5-(trifluoromethyl)piperidine
CID 106779706
2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 72815509
methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate
CID 165112667
3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
CID 66231237
N-cyclopropyl-3-(trifluoromethyl)cyclopentane-1-carboxamide
CID 126783084
4-(trifluoromethyl)pyrazolidine
CID 123549529

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde?
The IUPAC name of 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde (CID 170906556) is 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde?
The canonical SMILES for 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde is O=CC1CNC2CC(C(F)(F)F)CCC12.
What is the InChIKey of 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde?
The InChIKey is YLPFBHXNOCVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c11-10(12,13)7-1-2-8-6(5-15)4-14-9(8)3-7/h5-9,14H,1-4H2.
What are the key properties of 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde?
6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde has a molecular weight of 221.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 170906556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).