4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid

C14H16FN3O2 — CID 63074242

IUPAC4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)Cc1nccn1C
InChIInChI=1S/C14H16FN3O2/c1-17(9-13-16-5-6-18(13)2)8-11-7-10(14(19)20)3-4-12(11)15/h3-7H,8-9H2,1-2H3,(H,19,20)
InChIKeyMOFGRNFNBUAZNI-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.89
Rot. Bonds5

About 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid

4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 63074242) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID63074242
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)Cc1nccn1C
InChIInChI=1S/C14H16FN3O2/c1-17(9-13-16-5-6-18(13)2)8-11-7-10(14(19)20)3-4-12(11)15/h3-7H,8-9H2,1-2H3,(H,19,20)
InChIKeyMOFGRNFNBUAZNI-UHFFFAOYSA-N
XLogP1.89
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid (CID 63074242) is 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid is CN(Cc1cc(C(=O)O)ccc1F)Cc1nccn1C.
What is the InChIKey of 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is MOFGRNFNBUAZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-17(9-13-16-5-6-18(13)2)8-11-7-10(14(19)20)3-4-12(11)15/h3-7H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid?
4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 277.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 63074242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).