1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol

C13H18F9NO2 — CID 176943499

IUPAC1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
SMILESOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OCC12CCCCN1CCC2
InChIInChI=1S/C9H17NO.C4HF9O/c11-8-9-4-1-2-6-10(9)7-3-5-9;5-2(6,7)1(14,3(8,9)10)4(11,12)13/h11H,1-8H2;14H
InChIKeyNMWFEGIJYLLYGN-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.40
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol

1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol (PubChem CID 176943499) has the molecular formula C13H18F9NO2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
PubChem CID176943499
Molecular FormulaC13H18F9NO2
Molecular Weight391.27 g/mol
Exact Mass391.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
SMILESOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OCC12CCCCN1CCC2
InChIInChI=1S/C9H17NO.C4HF9O/c11-8-9-4-1-2-6-10(9)7-3-5-9;5-2(6,7)1(14,3(8,9)10)4(11,12)13/h11H,1-8H2;14H
InChIKeyNMWFEGIJYLLYGN-UHFFFAOYSA-N
XLogP3.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(Octahydroindolizin-8a-yl)methanol
CID 117272748
((2R,8AS)-2-fluorohexahydroindolizin-8a(1H)-yl)methanol
CID 163323427
(7,7-difluorospiro[3,5,6,8-tetrahydro-1H-indolizine-2,1'-cyclopropane]-8a-yl)methanol
CID 169193084
(6,6-difluorospiro[3,5,7,8-tetrahydro-1H-indolizine-2,1'-cyclopropane]-8a-yl)methanol
CID 169193089
[(3S,8aS)-3-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methanol
CID 170376409
[(6R,8aS)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methanol
CID 175977713
1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethyl hypofluorite
CID 176661157
[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methanol
CID 125041398
ethane;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
CID 144849663
[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methanol;ethane
CID 166102918
[(8aR)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methanol
CID 125041397

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol (CID 176943499) is 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol is OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OCC12CCCCN1CCC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
The InChIKey is NMWFEGIJYLLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.C4HF9O/c11-8-9-4-1-2-6-10(9)7-3-5-9;5-2(6,7)1(14,3(8,9)10)4(11,12)13/h11H,1-8H2;14H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol has a molecular weight of 391.27 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol is sourced from PubChem (CID 176943499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).