1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid

C15H19ClFNO2 — CID 65068869

IUPAC1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1Cl)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C15H19ClFNO2/c1-10(12-5-4-11(17)8-13(12)16)18-7-3-6-15(2,9-18)14(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJNUWSGSJKCFSOR-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.73
Rot. Bonds3

About 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid

1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 65068869) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID65068869
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1Cl)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C15H19ClFNO2/c1-10(12-5-4-11(17)8-13(12)16)18-7-3-6-15(2,9-18)14(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJNUWSGSJKCFSOR-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid (CID 65068869) is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid is CC(c1ccc(F)cc1Cl)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is JNUWSGSJKCFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-10(12-5-4-11(17)8-13(12)16)18-7-3-6-15(2,9-18)14(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65068869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).