1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid

C14H16Cl2FNO2 — CID 65054127

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H16Cl2FNO2/c1-8(10-6-13(17)12(16)7-11(10)15)18-4-2-9(3-5-18)14(19)20/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeySUAUXBCOFZDVOE-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.99
Rot. Bonds3

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid (PubChem CID 65054127) has the molecular formula C14H16Cl2FNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid
PubChem CID65054127
Molecular FormulaC14H16Cl2FNO2
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H16Cl2FNO2/c1-8(10-6-13(17)12(16)7-11(10)15)18-4-2-9(3-5-18)14(19)20/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeySUAUXBCOFZDVOE-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid (CID 65054127) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid is CC(c1cc(F)c(Cl)cc1Cl)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is SUAUXBCOFZDVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO2/c1-8(10-6-13(17)12(16)7-11(10)15)18-4-2-9(3-5-18)14(19)20/h6-9H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 320.19 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 65054127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).