1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid

C13H15BrFNO2 — CID 3332790

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H15BrFNO2/c14-11-1-2-12(15)10(7-11)8-16-5-3-9(4-6-16)13(17)18/h1-2,7,9H,3-6,8H2,(H,17,18)
InChIKeyMDIYAOVOKDOFJB-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.88
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3332790) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3332790
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H15BrFNO2/c14-11-1-2-12(15)10(7-11)8-16-5-3-9(4-6-16)13(17)18/h1-2,7,9H,3-6,8H2,(H,17,18)
InChIKeyMDIYAOVOKDOFJB-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 3332790) is 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is MDIYAOVOKDOFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-11-1-2-12(15)10(7-11)8-16-5-3-9(4-6-16)13(17)18/h1-2,7,9H,3-6,8H2,(H,17,18).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3332790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).