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

C16H20FNO2 — CID 22400322

IUPAC1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cc2cc(OC)ccc2F)CC1
InChIInChI=1S/C16H20FNO2/c1-3-16(19)18-8-6-12(7-9-18)10-13-11-14(20-2)4-5-15(13)17/h3-5,11-12H,1,6-10H2,2H3
InChIKeyANSXLJPBMPEPQK-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.80
Rot. Bonds4

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

1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 22400322) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID22400322
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cc2cc(OC)ccc2F)CC1
InChIInChI=1S/C16H20FNO2/c1-3-16(19)18-8-6-12(7-9-18)10-13-11-14(20-2)4-5-15(13)17/h3-5,11-12H,1,6-10H2,2H3
InChIKeyANSXLJPBMPEPQK-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 167886409
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]-2-methylbutan-1-one
CID 15839520
N-(2-fluoro-5-methoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)benzamide
CID 172887492
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid
CID 87997182
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
CID 46086884
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42100928
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 22400322) is 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cc2cc(OC)ccc2F)CC1.
What is the InChIKey of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ANSXLJPBMPEPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-3-16(19)18-8-6-12(7-9-18)10-13-11-14(20-2)4-5-15(13)17/h3-5,11-12H,1,6-10H2,2H3.
What are the key properties of 1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 277.34 g/mol, XLogP of 2.80, 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]prop-2-en-1-one is sourced from PubChem (CID 22400322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).