1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C19H28FNO2 — CID 53150610

IUPAC1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CCOCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H28FNO2/c1-19(2,3)18(22)21-11-8-15(9-12-21)10-13-23-14-16-4-6-17(20)7-5-16/h4-7,15H,8-14H2,1-3H3
InChIKeyDNWWXGRKGLQJOC-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 53150610) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID53150610
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CCOCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H28FNO2/c1-19(2,3)18(22)21-11-8-15(9-12-21)10-13-23-14-16-4-6-17(20)7-5-16/h4-7,15H,8-14H2,1-3H3
InChIKeyDNWWXGRKGLQJOC-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 53150610) is 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(CCOCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DNWWXGRKGLQJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-19(2,3)18(22)21-11-8-15(9-12-21)10-13-23-14-16-4-6-17(20)7-5-16/h4-7,15H,8-14H2,1-3H3.
What are the key properties of 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 321.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 53150610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).