1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid

C15H19ClFNO2 — CID 166666757

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C15H19ClFNO2/c1-2-12-8-10(15(19)20)6-7-18(12)9-11-4-3-5-13(16)14(11)17/h3-5,10,12H,2,6-9H2,1H3,(H,19,20)
InChIKeyPYEHTAGVZCJKCV-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.55
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid (PubChem CID 166666757) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid
PubChem CID166666757
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C15H19ClFNO2/c1-2-12-8-10(15(19)20)6-7-18(12)9-11-4-3-5-13(16)14(11)17/h3-5,10,12H,2,6-9H2,1H3,(H,19,20)
InChIKeyPYEHTAGVZCJKCV-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1-(2-chloro-6-fluorobenzyl)-4-piperidinecarboxylate
CID 723339
2-(3-Chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid
CID 72912501
1-(4-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159620
Methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate
CID 103040880
1-[1-[(5-Chloro-2-fluorophenyl)methyl]piperidin-4-yl]ethanone
CID 103046619
4-[(5-Chloro-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 103046622
(2R,4R)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129413876
6-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2810276
(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 164633269
1-[1-(4-Fluorophenyl)ethyl]piperidine-4-carboxylic acid
CID 3966386
1-[(3-Chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 24904578
2-(4-Chloro-3-fluorophenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66731663

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid (CID 166666757) is 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid is CCC1CC(C(=O)O)CCN1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid?
The InChIKey is PYEHTAGVZCJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-12-8-10(15(19)20)6-7-18(12)9-11-4-3-5-13(16)14(11)17/h3-5,10,12H,2,6-9H2,1H3,(H,19,20).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166666757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).