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

C13H15ClFNO2 — CID 24904578

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C13H15ClFNO2/c14-11-3-1-2-10(12(11)15)8-16-6-4-9(5-7-16)13(17)18/h1-3,9H,4-8H2,(H,17,18)
InChIKeyYKFXEKLSFGGWTF-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.78
Rot. Bonds3

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

1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 24904578) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID24904578
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C13H15ClFNO2/c14-11-3-1-2-10(12(11)15)8-16-6-4-9(5-7-16)13(17)18/h1-3,9H,4-8H2,(H,17,18)
InChIKeyYKFXEKLSFGGWTF-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 24904578) is 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is YKFXEKLSFGGWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-11-3-1-2-10(12(11)15)8-16-6-4-9(5-7-16)13(17)18/h1-3,9H,4-8H2,(H,17,18).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.78, 3 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 24904578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).