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

C20H30FNO2 — CID 53150603

IUPAC1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CCOCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FNO2/c1-20(2,3)14-19(23)22-11-8-16(9-12-22)10-13-24-15-17-4-6-18(21)7-5-17/h4-7,16H,8-15H2,1-3H3
InChIKeyMHAXHMFMKDSTPT-UHFFFAOYSA-N
MW335.46 g/mol
LogP4.41
Rot. Bonds6

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

1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 53150603) has the molecular formula C20H30FNO2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID53150603
Molecular FormulaC20H30FNO2
Molecular Weight335.46 g/mol
Exact Mass335.23
IUPAC Name1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CCOCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FNO2/c1-20(2,3)14-19(23)22-11-8-16(9-12-22)10-13-24-15-17-4-6-18(21)7-5-17/h4-7,16H,8-15H2,1-3H3
InChIKeyMHAXHMFMKDSTPT-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.41
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]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 53150603) is 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(CCOCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is MHAXHMFMKDSTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO2/c1-20(2,3)14-19(23)22-11-8-16(9-12-22)10-13-24-15-17-4-6-18(21)7-5-17/h4-7,16H,8-15H2,1-3H3.
What are the key properties of 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 335.46 g/mol, XLogP of 4.41, 6 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 53150603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).