3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid

C12H15BrFN3O2 — CID 155341641

IUPAC3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
SMILESNc1cc(F)c(Br)cc1NC1CCCN(C(=O)O)C1
InChIInChI=1S/C12H15BrFN3O2/c13-8-4-11(10(15)5-9(8)14)16-7-2-1-3-17(6-7)12(18)19/h4-5,7,16H,1-3,6,15H2,(H,18,19)
InChIKeyLYHMRLDCEXXKNK-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.72
Rot. Bonds2

About 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid

3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid (PubChem CID 155341641) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
PubChem CID155341641
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC Name3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
SMILESNc1cc(F)c(Br)cc1NC1CCCN(C(=O)O)C1
InChIInChI=1S/C12H15BrFN3O2/c13-8-4-11(10(15)5-9(8)14)16-7-2-1-3-17(6-7)12(18)19/h4-5,7,16H,1-3,6,15H2,(H,18,19)
InChIKeyLYHMRLDCEXXKNK-UHFFFAOYSA-N
XLogP2.72
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
CID 66111099
(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272623
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine
CID 116735363
4-bromo-5-fluoro-2-N-(1-propylpiperidin-4-yl)benzene-1,2-diamine
CID 116735684
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
3-hydrazinylpiperidine-1-carboxylic acid
CID 126736285
2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113405855
4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid
CID 69030718
4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine
CID 116736105
3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid
CID 170309032

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid?
The IUPAC name of 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid (CID 155341641) is 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid is Nc1cc(F)c(Br)cc1NC1CCCN(C(=O)O)C1.
What is the InChIKey of 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid?
The InChIKey is LYHMRLDCEXXKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c13-8-4-11(10(15)5-9(8)14)16-7-2-1-3-17(6-7)12(18)19/h4-5,7,16H,1-3,6,15H2,(H,18,19).
What are the key properties of 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid?
3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid has a molecular weight of 332.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 155341641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).