(4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride

C14H18F5NO — CID 177005197

IUPAC(4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride
SMILESCC.F.Fc1cc(C(F)(F)F)cc2c1[C@@H]1NCCC[C@@H]1O2
InChIInChI=1S/C12H11F4NO.C2H6.FH/c13-7-4-6(12(14,15)16)5-9-10(7)11-8(18-9)2-1-3-17-11;1-2;/h4-5,8,11,17H,1-3H2;1-2H3;1H/t8-,11+;;/m0../s1
InChIKeyAPJQKTQCPGBKKZ-XKCHTDKISA-N
MW311.29 g/mol
LogP4.21
Rot. Bonds

About (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride

(4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride (PubChem CID 177005197) has the molecular formula C14H18F5NO and a molecular weight of 311.29 g/mol. Its IUPAC name is (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride.

Molecular Properties

Compound Name(4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride
PubChem CID177005197
Molecular FormulaC14H18F5NO
Molecular Weight311.29 g/mol
Exact Mass311.13
IUPAC Name(4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride
SMILESCC.F.Fc1cc(C(F)(F)F)cc2c1[C@@H]1NCCC[C@@H]1O2
InChIInChI=1S/C12H11F4NO.C2H6.FH/c13-7-4-6(12(14,15)16)5-9-10(7)11-8(18-9)2-1-3-17-11;1-2;/h4-5,8,11,17H,1-3H2;1-2H3;1H/t8-,11+;;/m0../s1
InChIKeyAPJQKTQCPGBKKZ-XKCHTDKISA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride?
The IUPAC name of (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride (CID 177005197) is (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride.
What is the SMILES notation for (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride?
The canonical SMILES for (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride is CC.F.Fc1cc(C(F)(F)F)cc2c1[C@@H]1NCCC[C@@H]1O2.
What is the InChIKey of (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride?
The InChIKey is APJQKTQCPGBKKZ-XKCHTDKISA-N. The full InChI is InChI=1S/C12H11F4NO.C2H6.FH/c13-7-4-6(12(14,15)16)5-9-10(7)11-8(18-9)2-1-3-17-11;1-2;/h4-5,8,11,17H,1-3H2;1-2H3;1H/t8-,11+;;/m0../s1.
What are the key properties of (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride?
(4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride has a molecular weight of 311.29 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-9-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine;ethane;hydrofluoride is sourced from PubChem (CID 177005197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).