2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid

C15H19ClFNO2 — CID 79606465

IUPAC2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(c1ccc(F)cc1Cl)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C15H19ClFNO2/c1-10(13-3-2-12(17)9-14(13)16)18-6-4-11(5-7-18)8-15(19)20/h2-3,9-11H,4-8H2,1H3,(H,19,20)
InChIKeyIMYYLVCOBGCQAW-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.73
Rot. Bonds4

About 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid

2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 79606465) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid
PubChem CID79606465
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(c1ccc(F)cc1Cl)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C15H19ClFNO2/c1-10(13-3-2-12(17)9-14(13)16)18-6-4-11(5-7-18)8-15(19)20/h2-3,9-11H,4-8H2,1H3,(H,19,20)
InChIKeyIMYYLVCOBGCQAW-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 167862488
1-[1-(2-chloro-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056523
2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606610
1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
CID 3945055
2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065329
4-[[1-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110607
N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 82778922
2-[1-[1-(2,5-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65066035
1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-ol
CID 110901948
2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606534
2-[4-[1-(2,4-difluorophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66435876

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid (CID 79606465) is 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid is CC(c1ccc(F)cc1Cl)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is IMYYLVCOBGCQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-10(13-3-2-12(17)9-14(13)16)18-6-4-11(5-7-18)8-15(19)20/h2-3,9-11H,4-8H2,1H3,(H,19,20).
What are the key properties of 2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid?
2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 299.77 g/mol, XLogP of 3.73, 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-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79606465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).