1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine

C12H19F3N2 — CID 162603822

IUPAC1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine
SMILESCC1CCCC2C(CC(N)C(F)(F)F)=CNC12
InChIInChI=1S/C12H19F3N2/c1-7-3-2-4-9-8(6-17-11(7)9)5-10(16)12(13,14)15/h6-7,9-11,17H,2-5,16H2,1H3
InChIKeyRJDVJEIMTCXTQU-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.56
Rot. Bonds2

About 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine

1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine (PubChem CID 162603822) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine
PubChem CID162603822
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine
SMILESCC1CCCC2C(CC(N)C(F)(F)F)=CNC12
InChIInChI=1S/C12H19F3N2/c1-7-3-2-4-9-8(6-17-11(7)9)5-10(16)12(13,14)15/h6-7,9-11,17H,2-5,16H2,1H3
InChIKeyRJDVJEIMTCXTQU-UHFFFAOYSA-N
XLogP2.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole
CID 123366710
5-Fluoro-1,3-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole
CID 123428093
1,3-Dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole
CID 123982899
1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine
CID 154939639
N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine
CID 165001170
(7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 167204204
(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 167204505
(3aS,7S)-7-fluoro-3-hexan-3-yl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 167205008
N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine
CID 174024826
5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 42608937
5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 42608985
2-(6-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)ethanamine
CID 44181967

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine (CID 162603822) is 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine is CC1CCCC2C(CC(N)C(F)(F)F)=CNC12.
What is the InChIKey of 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine?
The InChIKey is RJDVJEIMTCXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-7-3-2-4-9-8(6-17-11(7)9)5-10(16)12(13,14)15/h6-7,9-11,17H,2-5,16H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine?
1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine has a molecular weight of 248.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 162603822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).