2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid

C15H18Cl2FNO2 — CID 65059903

IUPAC2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C15H18Cl2FNO2/c1-9(11-6-14(18)13(17)7-12(11)16)19-4-2-3-10(8-19)5-15(20)21/h6-7,9-10H,2-5,8H2,1H3,(H,20,21)
InChIKeyPOVIIIFDMZCNRG-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.38
Rot. Bonds4

About 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid

2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid (PubChem CID 65059903) has the molecular formula C15H18Cl2FNO2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid
PubChem CID65059903
Molecular FormulaC15H18Cl2FNO2
Molecular Weight334.22 g/mol
Exact Mass333.07
IUPAC Name2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C15H18Cl2FNO2/c1-9(11-6-14(18)13(17)7-12(11)16)19-4-2-3-10(8-19)5-15(20)21/h6-7,9-10H,2-5,8H2,1H3,(H,20,21)
InChIKeyPOVIIIFDMZCNRG-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.38
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

1-(4-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159620
2-(2-Chloro-6-fluorophenyl)-2-(piperidin-1-yl)acetic acid hydrochloride
CID 75480633
2-(4-Chloro-3,5-difluoro-phenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66731660
2-(4-Chloro-3-fluorophenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66731663
2-(2-Chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid
CID 66731696
2-(2-Chloro-4-fluorophenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66731707
2-(4-Chloro-3-fluorophenyl)piperidine-1,4-dicarboxylic acid
CID 66732307
2-(4-Chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid
CID 66732318
2-(4-Chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid
CID 66732425
2-(4-Chloro-2-fluorophenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66732454
Dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate
CID 66734519
Dimethyl 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylate
CID 66734801

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid (CID 65059903) is 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid is CC(c1cc(F)c(Cl)cc1Cl)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid?
The InChIKey is POVIIIFDMZCNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FNO2/c1-9(11-6-14(18)13(17)7-12(11)16)19-4-2-3-10(8-19)5-15(20)21/h6-7,9-10H,2-5,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid?
2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid has a molecular weight of 334.22 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 65059903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).