1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone

C14H18FNO2 — CID 59036859

IUPAC1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1
InChIInChI=1S/C14H18FNO2/c1-10(18)16-7-6-14(12(8-16)9-17)11-2-4-13(15)5-3-11/h2-5,12,14,17H,6-9H2,1H3/t12-,14-/m0/s1
InChIKeyCAAKQPHATXOHBH-JSGCOSHPSA-N
MW251.30 g/mol
LogP1.77
Rot. Bonds2

About 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone

1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 59036859) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID59036859
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1
InChIInChI=1S/C14H18FNO2/c1-10(18)16-7-6-14(12(8-16)9-17)11-2-4-13(15)5-3-11/h2-5,12,14,17H,6-9H2,1H3/t12-,14-/m0/s1
InChIKeyCAAKQPHATXOHBH-JSGCOSHPSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 59036859) is 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is CAAKQPHATXOHBH-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(18)16-7-6-14(12(8-16)9-17)11-2-4-13(15)5-3-11/h2-5,12,14,17H,6-9H2,1H3/t12-,14-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 251.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 59036859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).