3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 76903867

IUPAC3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCCC1CCN(c2ccc(F)cc2C=CC(=O)O)CC1
InChIInChI=1S/C16H20FNO2/c1-2-12-7-9-18(10-8-12)15-5-4-14(17)11-13(15)3-6-16(19)20/h3-6,11-12H,2,7-10H2,1H3,(H,19,20)
InChIKeyPBWJUJKRFISXLF-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.55
Rot. Bonds4

About 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid

3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76903867) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID76903867
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCCC1CCN(c2ccc(F)cc2C=CC(=O)O)CC1
InChIInChI=1S/C16H20FNO2/c1-2-12-7-9-18(10-8-12)15-5-4-14(17)11-13(15)3-6-16(19)20/h3-6,11-12H,2,7-10H2,1H3,(H,19,20)
InChIKeyPBWJUJKRFISXLF-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (CID 76903867) is 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is CCC1CCN(c2ccc(F)cc2C=CC(=O)O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is PBWJUJKRFISXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-2-12-7-9-18(10-8-12)15-5-4-14(17)11-13(15)3-6-16(19)20/h3-6,11-12H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76903867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).