9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

C21H32FNO3 — CID 77393922

IUPAC9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC(NCCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1ccc(F)cc1
InChIInChI=1S/C21H32FNO3/c1-16(17-4-6-18(22)7-5-17)23-13-12-20(24)8-10-21(11-9-20)25-14-19(2,3)15-26-21/h4-7,16,23-24H,8-15H2,1-3H3
InChIKeyLCVLIYAPHKWXGH-UHFFFAOYSA-N
MW365.49 g/mol
LogP3.94
Rot. Bonds5

About 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (PubChem CID 77393922) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
PubChem CID77393922
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Name9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC(NCCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1ccc(F)cc1
InChIInChI=1S/C21H32FNO3/c1-16(17-4-6-18(22)7-5-17)23-13-12-20(24)8-10-21(11-9-20)25-14-19(2,3)15-26-21/h4-7,16,23-24H,8-15H2,1-3H3
InChIKeyLCVLIYAPHKWXGH-UHFFFAOYSA-N
XLogP3.94
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (CID 77393922) is 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is CC(NCCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1ccc(F)cc1.
What is the InChIKey of 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is LCVLIYAPHKWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-16(17-4-6-18(22)7-5-17)23-13-12-20(24)8-10-21(11-9-20)25-14-19(2,3)15-26-21/h4-7,16,23-24H,8-15H2,1-3H3.
What are the key properties of 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 365.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 77393922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).