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

C13H15BrFNO2 — CID 63132459

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2F)CCCNC1
InChIInChI=1S/C13H15BrFNO2/c14-10-3-2-9(11(15)6-10)7-13(12(17)18)4-1-5-16-8-13/h2-3,6,16H,1,4-5,7-8H2,(H,17,18)
InChIKeyWUPLRINFYBLURS-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.59
Rot. Bonds3

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

3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 63132459) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID63132459
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2F)CCCNC1
InChIInChI=1S/C13H15BrFNO2/c14-10-3-2-9(11(15)6-10)7-13(12(17)18)4-1-5-16-8-13/h2-3,6,16H,1,4-5,7-8H2,(H,17,18)
InChIKeyWUPLRINFYBLURS-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 95207559
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[1-(aminomethyl)cyclopentyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116601033
3-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 104792796
2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclopentyl)ethanone
CID 114968454
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropyrrolidine-3-carboxamide;hydrochloride
CID 86780208
3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid
CID 69404108
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 63132459) is 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cc2F)CCCNC1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is WUPLRINFYBLURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-10-3-2-9(11(15)6-10)7-13(12(17)18)4-1-5-16-8-13/h2-3,6,16H,1,4-5,7-8H2,(H,17,18).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).