1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid

C14H15BrFNO4 — CID 115918814

IUPAC1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(F)c2Br)CC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c15-12-8(2-1-3-11(12)16)6-17-5-4-9(13(18)19)10(7-17)14(20)21/h1-3,9-10H,4-7H2,(H,18,19)(H,20,21)
InChIKeyAPXJEXBDAILYDP-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.20
Rot. Bonds4

About 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid

1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid (PubChem CID 115918814) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
PubChem CID115918814
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(F)c2Br)CC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c15-12-8(2-1-3-11(12)16)6-17-5-4-9(13(18)19)10(7-17)14(20)21/h1-3,9-10H,4-7H2,(H,18,19)(H,20,21)
InChIKeyAPXJEXBDAILYDP-UHFFFAOYSA-N
XLogP2.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine
CID 102960545
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
1-[(6-methyl-2-pyridinyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918772
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone
CID 59028253
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone
CID 67047291
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
1-[(2,3-difluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502450

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid (CID 115918814) is 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(Cc2cccc(F)c2Br)CC1C(=O)O.
What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is APXJEXBDAILYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c15-12-8(2-1-3-11(12)16)6-17-5-4-9(13(18)19)10(7-17)14(20)21/h1-3,9-10H,4-7H2,(H,18,19)(H,20,21).
What are the key properties of 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).