4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid

C14H15FN2O2 — CID 63073902

IUPAC4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nccn1Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-9(2)13-16-5-6-17(13)8-11-7-10(14(18)19)3-4-12(11)15/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyLODFTTQXMKHHDW-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.89
Rot. Bonds4

About 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid

4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid (PubChem CID 63073902) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
PubChem CID63073902
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nccn1Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-9(2)13-16-5-6-17(13)8-11-7-10(14(18)19)3-4-12(11)15/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyLODFTTQXMKHHDW-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-Imidazolyl)benzoic Acid
CID 736529
4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952957
4-(3-Imidazol-1-ylpropyl)benzoic acid;hydrochloride
CID 12870525
6-Imidazol-1-ylmethyl-naphthalene-2-carboxylic acid
CID 13663104
4-(1H-imidazol-1-ylmethyl)benzoic acid
CID 10330479
2-(2-Methyl-1H-imidazol-1-yl)benzoic acid
CID 24229636
4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride
CID 12870437
Des[2-(2-thienylmethyl)] Eprosartan
CID 14952956
6-Imidazol-1-ylmethyl-5-methyl-naphthalene-1-carboxylic acid
CID 44289779
6-Imidazol-1-ylmethyl-naphthalene-1-carboxylic acid
CID 44289893
2-[4-[(2-Butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10404658
7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid
CID 15296278

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid (CID 63073902) is 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid is CC(C)c1nccn1Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is LODFTTQXMKHHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-9(2)13-16-5-6-17(13)8-11-7-10(14(18)19)3-4-12(11)15/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 262.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 63073902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).