1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one

C16H22FNO2 — CID 22400325

IUPAC1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2cc(OC)ccc2F)CC1
InChIInChI=1S/C16H22FNO2/c1-3-16(19)18-8-6-12(7-9-18)10-13-11-14(20-2)4-5-15(13)17/h4-5,11-12H,3,6-10H2,1-2H3
InChIKeyCYCPOEQJKMGQBQ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one

1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 22400325) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
PubChem CID22400325
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2cc(OC)ccc2F)CC1
InChIInChI=1S/C16H22FNO2/c1-3-16(19)18-8-6-12(7-9-18)10-13-11-14(20-2)4-5-15(13)17/h4-5,11-12H,3,6-10H2,1-2H3
InChIKeyCYCPOEQJKMGQBQ-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one (CID 22400325) is 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(Cc2cc(OC)ccc2F)CC1.
What is the InChIKey of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is CYCPOEQJKMGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-16(19)18-8-6-12(7-9-18)10-13-11-14(20-2)4-5-15(13)17/h4-5,11-12H,3,6-10H2,1-2H3.
What are the key properties of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 279.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 22400325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).