4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid

C14H16FN3O2 — CID 107452763

IUPAC4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
SMILESCC(Cn1ccnc1)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H16FN3O2/c1-10(8-18-5-4-16-9-18)17-7-12-6-11(14(19)20)2-3-13(12)15/h2-6,9-10,17H,7-8H2,1H3,(H,19,20)
InChIKeyAGDAXNBBBVSCSE-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.90
Rot. Bonds6

About 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid

4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid (PubChem CID 107452763) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
PubChem CID107452763
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
SMILESCC(Cn1ccnc1)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H16FN3O2/c1-10(8-18-5-4-16-9-18)17-7-12-6-11(14(19)20)2-3-13(12)15/h2-6,9-10,17H,7-8H2,1H3,(H,19,20)
InChIKeyAGDAXNBBBVSCSE-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
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
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 43749681
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43792002
N-[(2-chloro-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 54958468
(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 51683999
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
5-[(1-imidazol-1-ylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103246721

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid (CID 107452763) is 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid is CC(Cn1ccnc1)NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid?
The InChIKey is AGDAXNBBBVSCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-10(8-18-5-4-16-9-18)17-7-12-6-11(14(19)20)2-3-13(12)15/h2-6,9-10,17H,7-8H2,1H3,(H,19,20).
What are the key properties of 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid?
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid has a molecular weight of 277.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 107452763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).