1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid

C13H15F2NO2 — CID 4555188

IUPAC1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C13H15F2NO2/c14-11-4-3-9(12(15)6-11)7-16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,7-8H2,(H,17,18)
InChIKeyPHPLUDJLMCXLJH-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.26
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid

1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4555188) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4555188
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C13H15F2NO2/c14-11-4-3-9(12(15)6-11)7-16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,7-8H2,(H,17,18)
InChIKeyPHPLUDJLMCXLJH-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 122040854
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]piperidine-3-carboxamide
CID 63288757
(3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166268296
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63762828

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid (CID 4555188) is 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PHPLUDJLMCXLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-11-4-3-9(12(15)6-11)7-16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,7-8H2,(H,17,18).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4555188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).