3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid

C13H13F2N3O2 — CID 63185406

IUPAC3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1ccnc1)Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-8(6-18-3-2-16-7-18)17-12-10(14)4-9(13(19)20)5-11(12)15/h2-5,7-8,17H,6H2,1H3,(H,19,20)
InChIKeyIUNJLLCDEVRZNO-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.36
Rot. Bonds5

About 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid

3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 63185406) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
PubChem CID63185406
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1ccnc1)Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-8(6-18-3-2-16-7-18)17-12-10(14)4-9(13(19)20)5-11(12)15/h2-5,7-8,17H,6H2,1H3,(H,19,20)
InChIKeyIUNJLLCDEVRZNO-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 81286265
4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 62230868
2-(1-imidazol-1-ylpropan-2-ylamino)-6-methylpyridine-4-carboxylic acid
CID 113378590
2,3,4,5,6-pentafluoro-N-(1-imidazol-1-ylpropan-2-yl)aniline
CID 61482768
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 83214859
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 54958933
5-amino-3-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide
CID 107195013
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
2-fluoro-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422582

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid (CID 63185406) is 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid is CC(Cn1ccnc1)Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is IUNJLLCDEVRZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-8(6-18-3-2-16-7-18)17-12-10(14)4-9(13(19)20)5-11(12)15/h2-5,7-8,17H,6H2,1H3,(H,19,20).
What are the key properties of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 63185406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).