1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one

C18H25FN2O2 — CID 86686248

IUPAC1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C2CN(c3cccc(CO)c3F)C2)CC1
InChIInChI=1S/C18H25FN2O2/c1-2-17(23)20-8-6-13(7-9-20)15-10-21(11-15)16-5-3-4-14(12-22)18(16)19/h3-5,13,15,22H,2,6-12H2,1H3
InChIKeyLNTBWNRUHLRRBC-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one

1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 86686248) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one
PubChem CID86686248
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C2CN(c3cccc(CO)c3F)C2)CC1
InChIInChI=1S/C18H25FN2O2/c1-2-17(23)20-8-6-13(7-9-20)15-10-21(11-15)16-5-3-4-14(12-22)18(16)19/h3-5,13,15,22H,2,6-12H2,1H3
InChIKeyLNTBWNRUHLRRBC-UHFFFAOYSA-N
XLogP2.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 133285215
2-(2-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethanone
CID 173160749
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212
2-[4-[2-fluoro-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-methyl-N-(2-methylpropyl)propanamide
CID 169180325
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
[2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol
CID 126512848
1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propan-1-one
CID 112536906
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone
CID 138054702
1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921242
tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 170088283
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one (CID 86686248) is 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C2CN(c3cccc(CO)c3F)C2)CC1.
What is the InChIKey of 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LNTBWNRUHLRRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-2-17(23)20-8-6-13(7-9-20)15-10-21(11-15)16-5-3-4-14(12-22)18(16)19/h3-5,13,15,22H,2,6-12H2,1H3.
What are the key properties of 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one?
1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 320.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-fluoro-3-(hydroxymethyl)phenyl]azetidin-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86686248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).