[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol

C18H24FNO3 — CID 91047987

IUPAC[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol
SMILESOCC1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H24FNO3/c19-18(14-21)7-4-8-20(13-18)16(17-12-22-9-10-23-17)11-15-5-2-1-3-6-15/h1-2,5,9-10,12,16,21H,3-4,6-8,11,13-14H2
InChIKeyVMYCVHBOCZVJRX-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.18
Rot. Bonds5

About [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol

[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol (PubChem CID 91047987) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol
PubChem CID91047987
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol
SMILESOCC1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H24FNO3/c19-18(14-21)7-4-8-20(13-18)16(17-12-22-9-10-23-17)11-15-5-2-1-3-6-15/h1-2,5,9-10,12,16,21H,3-4,6-8,11,13-14H2
InChIKeyVMYCVHBOCZVJRX-UHFFFAOYSA-N
XLogP3.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol?
The IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol (CID 91047987) is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol?
The canonical SMILES for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol is OCC1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol?
The InChIKey is VMYCVHBOCZVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c19-18(14-21)7-4-8-20(13-18)16(17-12-22-9-10-23-17)11-15-5-2-1-3-6-15/h1-2,5,9-10,12,16,21H,3-4,6-8,11,13-14H2.
What are the key properties of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol?
[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol has a molecular weight of 321.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidin-3-yl]methanol is sourced from PubChem (CID 91047987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).