2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid

C13H15FN4O2 — CID 83214859

IUPAC2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1ccnc1)Nc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H15FN4O2/c1-8(6-18-5-4-16-7-18)17-10-3-2-9(14)12(15)11(10)13(19)20/h2-5,7-8,17H,6,15H2,1H3,(H,19,20)
InChIKeyITHIXADOOATXFZ-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.80
Rot. Bonds5

About 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid

2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 83214859) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
PubChem CID83214859
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1ccnc1)Nc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H15FN4O2/c1-8(6-18-5-4-16-7-18)17-10-3-2-9(14)12(15)11(10)13(19)20/h2-5,7-8,17H,6,15H2,1H3,(H,19,20)
InChIKeyITHIXADOOATXFZ-UHFFFAOYSA-N
XLogP1.80
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 63185406
4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 62230868
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide
CID 61479680
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 63092980
2,3,4,5,6-pentafluoro-N-(1-imidazol-1-ylpropan-2-yl)aniline
CID 61482768
2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 83215271
2-fluoro-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422582
2-fluoro-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422583
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid (CID 83214859) is 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid is CC(Cn1ccnc1)Nc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is ITHIXADOOATXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8(6-18-5-4-16-7-18)17-10-3-2-9(14)12(15)11(10)13(19)20/h2-5,7-8,17H,6,15H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 83214859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).