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

C14H16Cl2FNO2 — CID 65054376

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCCCC1C(=O)O
InChIInChI=1S/C14H16Cl2FNO2/c1-8(9-6-12(17)11(16)7-10(9)15)18-5-3-2-4-13(18)14(19)20/h6-8,13H,2-5H2,1H3,(H,19,20)
InChIKeyDZEQQAVTQUZLHA-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.13
Rot. Bonds3

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

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid (PubChem CID 65054376) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid
PubChem CID65054376
Molecular FormulaC14H16Cl2FNO2
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCCCC1C(=O)O
InChIInChI=1S/C14H16Cl2FNO2/c1-8(9-6-12(17)11(16)7-10(9)15)18-5-3-2-4-13(18)14(19)20/h6-8,13H,2-5H2,1H3,(H,19,20)
InChIKeyDZEQQAVTQUZLHA-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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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Related Compounds

2-[(2,4-Dichlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259190
4-(6-Chloro-2-fluoro-3-methylbenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56706471
(4-Chloro-3-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72838826
2-(2,4-Dichlorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride
CID 54595831
2-(2-chloro-6-fluorophenyl)-2-(N-methylacetamido)acetic acid
CID 55232396
2-(2-Chloro-6-fluorophenyl)-2-(piperidin-1-yl)acetic acid hydrochloride
CID 75480633
2-(4-Chlorophenyl)-2-(piperidin-1-YL)acetic acid
CID 16243941
2-(2-Chlorophenyl)-2-(piperidin-1-YL)acetic acid
CID 16243943
(s)-1-(2,4-Dichlorobenzyl)pyrrolidine-2-carboxylic acid
CID 40466550
Ethyl 1-(2-chloro-6-fluorobenzyl)-2-piperidinecarboxylate
CID 5333483
1-[(3-Chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid
CID 166666757
1-[(3-Chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3254670

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid (CID 65054376) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid is CC(c1cc(F)c(Cl)cc1Cl)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid?
The InChIKey is DZEQQAVTQUZLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO2/c1-8(9-6-12(17)11(16)7-10(9)15)18-5-3-2-4-13(18)14(19)20/h6-8,13H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 320.19 g/mol, XLogP of 4.13, 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-2-carboxylic acid is sourced from PubChem (CID 65054376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).