[3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C23H22F7NO3 — CID 143583407

IUPAC[3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC(O)CC2C(c3ccc(F)cc3)CCN12.OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16FNO2.C9H6F6O/c15-10-3-1-9(2-4-10)12-5-6-16-13(12)7-11(17)8-14(16)18;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4,11-13,17H,5-8H2;1-3,16H,4H2
InChIKeyOFLKMKLLTCVDLW-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.88
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

[3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 143583407) has the molecular formula C23H22F7NO3 and a molecular weight of 493.42 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID143583407
Molecular FormulaC23H22F7NO3
Molecular Weight493.42 g/mol
Exact Mass493.15
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC(O)CC2C(c3ccc(F)cc3)CCN12.OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16FNO2.C9H6F6O/c15-10-3-1-9(2-4-10)12-5-6-16-13(12)7-11(17)8-14(16)18;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4,11-13,17H,5-8H2;1-3,16H,4H2
InChIKeyOFLKMKLLTCVDLW-UHFFFAOYSA-N
XLogP4.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-({1-[(3,4,5-Trifluorophenyl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol
CID 72878648
1-Benzyl-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 76334168
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 24888607
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
CID 24888608
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 24889112
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one
CID 24889285
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961342
(2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961345
(2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961350
(2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(piperidine-1-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961371
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one
CID 57961372
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961376

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 143583407) is [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CC(O)CC2C(c3ccc(F)cc3)CCN12.OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is OFLKMKLLTCVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2.C9H6F6O/c15-10-3-1-9(2-4-10)12-5-6-16-13(12)7-11(17)8-14(16)18;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4,11-13,17H,5-8H2;1-3,16H,4H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
[3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 493.42 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methanol;1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).