(6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine

C14H18F9NO2 — CID 169255375

IUPAC(6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine
SMILESCOC[C@@]12CCCN1C[C@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C14H18F9NO2/c1-25-8-10-4-2-6-24(10)7-9(3-5-10)26-11(12(15,16)17,13(18,19)20)14(21,22)23/h9H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyMVSKDVXIMAKBNS-ZJUUUORDSA-N
MW403.29 g/mol
LogP4.07
Rot. Bonds4

About (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine

(6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine (PubChem CID 169255375) has the molecular formula C14H18F9NO2 and a molecular weight of 403.29 g/mol. Its IUPAC name is (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine
PubChem CID169255375
Molecular FormulaC14H18F9NO2
Molecular Weight403.29 g/mol
Exact Mass403.12
IUPAC Name(6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine
SMILESCOC[C@@]12CCCN1C[C@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C14H18F9NO2/c1-25-8-10-4-2-6-24(10)7-9(3-5-10)26-11(12(15,16)17,13(18,19)20)14(21,22)23/h9H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyMVSKDVXIMAKBNS-ZJUUUORDSA-N
XLogP4.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine?
The IUPAC name of (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine (CID 169255375) is (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine.
What is the SMILES notation for (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine?
The canonical SMILES for (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine is COC[C@@]12CCCN1C[C@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine?
The InChIKey is MVSKDVXIMAKBNS-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H18F9NO2/c1-25-8-10-4-2-6-24(10)7-9(3-5-10)26-11(12(15,16)17,13(18,19)20)14(21,22)23/h9H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine?
(6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine has a molecular weight of 403.29 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine is sourced from PubChem (CID 169255375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).