N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide

C16H21FN2O2 — CID 70887212

IUPACN-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide
SMILESCN(CC=C1CCNCC1F)C(=O)c1ccccc1CO
InChIInChI=1S/C16H21FN2O2/c1-19(9-7-12-6-8-18-10-15(12)17)16(21)14-5-3-2-4-13(14)11-20/h2-5,7,15,18,20H,6,8-11H2,1H3
InChIKeyBWXIIFSAVUKLRH-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.51
Rot. Bonds4

About N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide

N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide (PubChem CID 70887212) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide
PubChem CID70887212
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC NameN-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide
SMILESCN(CC=C1CCNCC1F)C(=O)c1ccccc1CO
InChIInChI=1S/C16H21FN2O2/c1-19(9-7-12-6-8-18-10-15(12)17)16(21)14-5-3-2-4-13(14)11-20/h2-5,7,15,18,20H,6,8-11H2,1H3
InChIKeyBWXIIFSAVUKLRH-UHFFFAOYSA-N
XLogP1.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide?
The IUPAC name of N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide (CID 70887212) is N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide.
What is the SMILES notation for N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide?
The canonical SMILES for N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide is CN(CC=C1CCNCC1F)C(=O)c1ccccc1CO.
What is the InChIKey of N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide?
The InChIKey is BWXIIFSAVUKLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-19(9-7-12-6-8-18-10-15(12)17)16(21)14-5-3-2-4-13(14)11-20/h2-5,7,15,18,20H,6,8-11H2,1H3.
What are the key properties of N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide?
N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide has a molecular weight of 292.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoropiperidin-4-ylidene)ethyl]-2-(hydroxymethyl)-N-methylbenzamide is sourced from PubChem (CID 70887212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).