3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid

C14H16FN3O2 — CID 167949777

IUPAC3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid
SMILESCC(C)n1ccnc1CNc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H16FN3O2/c1-9(2)18-4-3-16-13(18)8-17-12-6-10(14(19)20)5-11(15)7-12/h3-7,9,17H,8H2,1-2H3,(H,19,20)
InChIKeyKXGRSHPUMFZPMD-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.91
Rot. Bonds5

About 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid

3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid (PubChem CID 167949777) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid
PubChem CID167949777
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid
SMILESCC(C)n1ccnc1CNc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H16FN3O2/c1-9(2)18-4-3-16-13(18)8-17-12-6-10(14(19)20)5-11(15)7-12/h3-7,9,17H,8H2,1-2H3,(H,19,20)
InChIKeyKXGRSHPUMFZPMD-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-(2-hydroxypropylamino)benzoic acid
CID 82539772
3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
CID 102822523
5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid
CID 122560785
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethylaniline
CID 43111999
4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid
CID 166253787
3-(1-carboxyethylamino)-5-fluorobenzoic acid
CID 82539663
5-[(1-methylimidazol-2-yl)methylamino]benzene-1,3-dicarboxamide
CID 62355697
(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol
CID 75501743
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline
CID 43111998
2-[(1S)-2,2-difluorocyclopropyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide
CID 125438130
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid
CID 79801645
3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 113256882

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid (CID 167949777) is 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid is CC(C)n1ccnc1CNc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid?
The InChIKey is KXGRSHPUMFZPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-9(2)18-4-3-16-13(18)8-17-12-6-10(14(19)20)5-11(15)7-12/h3-7,9,17H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid?
3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 167949777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).