4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid

C12H16FN3O2 — CID 69030718

IUPAC4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid
SMILESNc1ccc(NC2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C12H16FN3O2/c13-10-7-8(14)1-2-11(10)15-9-3-5-16(6-4-9)12(17)18/h1-2,7,9,15H,3-6,14H2,(H,17,18)
InChIKeyXJQXIHYEFARNEU-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.96
Rot. Bonds2

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

4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid (PubChem CID 69030718) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid
PubChem CID69030718
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid
SMILESNc1ccc(NC2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C12H16FN3O2/c13-10-7-8(14)1-2-11(10)15-9-3-5-16(6-4-9)12(17)18/h1-2,7,9,15H,3-6,14H2,(H,17,18)
InChIKeyXJQXIHYEFARNEU-UHFFFAOYSA-N
XLogP1.96
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.96
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

tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
4-(3,4-difluoroanilino)piperidine-1-carboxylic acid
CID 123726968
4-(2,4-difluoroanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83262257
4-(2-hydroxyanilino)piperidine-1-carboxylic acid
CID 22293852
4-(4-amino-2,6-difluorophenyl)piperidine-1-carboxylic acid
CID 18359197
4-[(3-amino-4-pyridinyl)amino]piperidine-1-carboxylic acid
CID 143481512
(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67538923
2-fluoro-1-N-(oxolan-3-yl)benzene-1,4-diamine
CID 80716587
5-(4-amino-2-fluoroanilino)piperidin-2-one
CID 63660993
(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
CID 66738310
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
4-(4-hydroxyanilino)piperidine-1-carboxylic acid
CID 118918090

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid (CID 69030718) is 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid is Nc1ccc(NC2CCN(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid?
The InChIKey is XJQXIHYEFARNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-10-7-8(14)1-2-11(10)15-9-3-5-16(6-4-9)12(17)18/h1-2,7,9,15H,3-6,14H2,(H,17,18).
What are the key properties of 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid?
4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 69030718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).