1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C19H28FNO2 — CID 53037999

IUPAC1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C19H28FNO2/c1-19(2,3)14-18(22)21-10-7-15(8-11-21)9-12-23-17-6-4-5-16(20)13-17/h4-6,13,15H,7-12,14H2,1-3H3
InChIKeyLCWDRKOURCXVFK-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.27
Rot. Bonds5

About 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 53037999) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID53037999
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C19H28FNO2/c1-19(2,3)14-18(22)21-10-7-15(8-11-21)9-12-23-17-6-4-5-16(20)13-17/h4-6,13,15H,7-12,14H2,1-3H3
InChIKeyLCWDRKOURCXVFK-UHFFFAOYSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 53037999) is 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(CCOc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is LCWDRKOURCXVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-19(2,3)14-18(22)21-10-7-15(8-11-21)9-12-23-17-6-4-5-16(20)13-17/h4-6,13,15H,7-12,14H2,1-3H3.
What are the key properties of 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 321.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 53037999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).