(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

C16H19ClFNO2 — CID 72905035

IUPAC(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H19ClFNO2/c1-2-6-16(11-20)7-3-8-19(10-16)15(21)12-4-5-14(18)13(17)9-12/h2,4-5,9,20H,1,3,6-8,10-11H2
InChIKeyFMUMUJXPZLQFPH-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.27
Rot. Bonds4

About (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (PubChem CID 72905035) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
PubChem CID72905035
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H19ClFNO2/c1-2-6-16(11-20)7-3-8-19(10-16)15(21)12-4-5-14(18)13(17)9-12/h2,4-5,9,20H,1,3,6-8,10-11H2
InChIKeyFMUMUJXPZLQFPH-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (CID 72905035) is (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is C=CCC1(CO)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The InChIKey is FMUMUJXPZLQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c1-2-6-16(11-20)7-3-8-19(10-16)15(21)12-4-5-14(18)13(17)9-12/h2,4-5,9,20H,1,3,6-8,10-11H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone has a molecular weight of 311.78 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is sourced from PubChem (CID 72905035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).