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

C17H22FNO3 — CID 66727241

IUPAC[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol
SMILESOCC1(F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C17H22FNO3/c18-17(13-20)7-4-8-19(12-17)16(14-5-2-1-3-6-14)15-11-21-9-10-22-15/h1-2,5,9-11,16,20H,3-4,6-8,12-13H2
InChIKeyLBXAJQAWONWSKC-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.79
Rot. Bonds4

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

[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol (PubChem CID 66727241) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol
PubChem CID66727241
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol
SMILESOCC1(F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C17H22FNO3/c18-17(13-20)7-4-8-19(12-17)16(14-5-2-1-3-6-14)15-11-21-9-10-22-15/h1-2,5,9-11,16,20H,3-4,6-8,12-13H2
InChIKeyLBXAJQAWONWSKC-UHFFFAOYSA-N
XLogP2.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol?
The IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol (CID 66727241) is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol.
What is the SMILES notation for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol?
The canonical SMILES for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol is OCC1(F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol?
The InChIKey is LBXAJQAWONWSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c18-17(13-20)7-4-8-19(12-17)16(14-5-2-1-3-6-14)15-11-21-9-10-22-15/h1-2,5,9-11,16,20H,3-4,6-8,12-13H2.
What are the key properties of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol?
[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol has a molecular weight of 307.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidin-3-yl]methanol is sourced from PubChem (CID 66727241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).