6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid

C13H15BrFNO2 — CID 112573986

IUPAC6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCC(Cc2ccc(F)c(Br)c2)N1
InChIInChI=1S/C13H15BrFNO2/c14-10-7-8(4-5-11(10)15)6-9-2-1-3-12(16-9)13(17)18/h4-5,7,9,12,16H,1-3,6H2,(H,17,18)
InChIKeyUAFBHMPRNBJCMA-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.73
Rot. Bonds3

About 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid

6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 112573986) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID112573986
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCC(Cc2ccc(F)c(Br)c2)N1
InChIInChI=1S/C13H15BrFNO2/c14-10-7-8(4-5-11(10)15)6-9-2-1-3-12(16-9)13(17)18/h4-5,7,9,12,16H,1-3,6H2,(H,17,18)
InChIKeyUAFBHMPRNBJCMA-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 112574463
6-[(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 112574038
6-[(5-fluoro-2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 105375148
5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112574745
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013569
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
2-(3-bromo-4-fluorophenyl)-1-cyclobutylethanol
CID 64986950
2-[2-(3-bromo-4-fluorophenyl)ethyl]piperidine
CID 104703716
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]piperidine-2-carboxamide
CID 119341100
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 112573986) is 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCC(Cc2ccc(F)c(Br)c2)N1.
What is the InChIKey of 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is UAFBHMPRNBJCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-10-7-8(4-5-11(10)15)6-9-2-1-3-12(16-9)13(17)18/h4-5,7,9,12,16H,1-3,6H2,(H,17,18).
What are the key properties of 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid?
6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 112573986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).