(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium

C8H13F3N+ — CID 134964432

IUPAC(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium
SMILESFC(F)(F)[C@H]1CC[NH+]2CCC[C@@H]12
InChIInChI=1S/C8H12F3N/c9-8(10,11)6-3-5-12-4-1-2-7(6)12/h6-7H,1-5H2/p+1/t6-,7-/m0/s1
InChIKeyCDTSFKHMMZIDEG-BQBZGAKWSA-O
MW180.19 g/mol
LogP0.62
Rot. Bonds

About (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium

(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium (PubChem CID 134964432) has the molecular formula C8H13F3N+ and a molecular weight of 180.19 g/mol. Its IUPAC name is (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium.

Molecular Properties

Compound Name(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium
PubChem CID134964432
Molecular FormulaC8H13F3N+
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Name(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium
SMILESFC(F)(F)[C@H]1CC[NH+]2CCC[C@@H]12
InChIInChI=1S/C8H12F3N/c9-8(10,11)6-3-5-12-4-1-2-7(6)12/h6-7H,1-5H2/p+1/t6-,7-/m0/s1
InChIKeyCDTSFKHMMZIDEG-BQBZGAKWSA-O
XLogP0.62
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

(2S)-1-ethyl-2-(trifluoromethyl)cyclohexane
CID 135256943
1-methyl-2-(trifluoromethyl)cyclohexane
CID 18711399
(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
CID 7079696
1-methoxy-2-(trifluoromethyl)cyclohexane;hydrofluoride
CID 158258914
1-ethyl-2-(trifluoromethyl)cyclobutane
CID 149336016
(3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
CID 6982121
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide
CID 102136347
bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide
CID 139043126
1,1,1,3,3,3-hexafluoro-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 59850826
cis-(1R,2R)-1-(bromomethyl)-2-(trifluoromethyl)cyclohexane
CID 170910314
trans-(1S,2S)-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine
CID 124508980

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium?
The IUPAC name of (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium (CID 134964432) is (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium.
What is the SMILES notation for (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium?
The canonical SMILES for (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium is FC(F)(F)[C@H]1CC[NH+]2CCC[C@@H]12.
What is the InChIKey of (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium?
The InChIKey is CDTSFKHMMZIDEG-BQBZGAKWSA-O. The full InChI is InChI=1S/C8H12F3N/c9-8(10,11)6-3-5-12-4-1-2-7(6)12/h6-7H,1-5H2/p+1/t6-,7-/m0/s1.
What are the key properties of (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium?
(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium has a molecular weight of 180.19 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium is sourced from PubChem (CID 134964432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).