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

C13H15BrFNO2 — CID 55178564

IUPAC4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Br)ccc2F)CCNCC1
InChIInChI=1S/C13H15BrFNO2/c14-10-1-2-11(15)9(7-10)8-13(12(17)18)3-5-16-6-4-13/h1-2,7,16H,3-6,8H2,(H,17,18)
InChIKeyATBANXORYHWKMV-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.59
Rot. Bonds3

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

4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 55178564) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID55178564
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Br)ccc2F)CCNCC1
InChIInChI=1S/C13H15BrFNO2/c14-10-1-2-11(15)9(7-10)8-13(12(17)18)3-5-16-6-4-13/h1-2,7,16H,3-6,8H2,(H,17,18)
InChIKeyATBANXORYHWKMV-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

1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
4-[(2,5-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178571
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132459
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 58136309
1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243086
4-(4-bromo-2-fluorophenyl)piperidine-4-carboxylic acid
CID 150033708

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 55178564) is 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1(Cc2cc(Br)ccc2F)CCNCC1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ATBANXORYHWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-10-1-2-11(15)9(7-10)8-13(12(17)18)3-5-16-6-4-13/h1-2,7,16H,3-6,8H2,(H,17,18).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-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 4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 55178564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).