1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione

C18H24FNO3 — CID 45176565

IUPAC1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C18H24FNO3/c1-14(22)7-8-17(23)20-10-4-9-18(12-20,13-21)11-15-5-2-3-6-16(15)19/h2-3,5-6,21H,4,7-13H2,1H3
InChIKeyBYVJFCAFGOEKQQ-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.34
Rot. Bonds6

About 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione

1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione (PubChem CID 45176565) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione
PubChem CID45176565
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C18H24FNO3/c1-14(22)7-8-17(23)20-10-4-9-18(12-20,13-21)11-15-5-2-3-6-16(15)19/h2-3,5-6,21H,4,7-13H2,1H3
InChIKeyBYVJFCAFGOEKQQ-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione (CID 45176565) is 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione?
The InChIKey is BYVJFCAFGOEKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-14(22)7-8-17(23)20-10-4-9-18(12-20,13-21)11-15-5-2-3-6-16(15)19/h2-3,5-6,21H,4,7-13H2,1H3.
What are the key properties of 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione?
1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione has a molecular weight of 321.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 45176565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).