4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid

C12H11FN2O3 — CID 106419858

IUPAC4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCc2ccno2)c1
InChIInChI=1S/C12H11FN2O3/c13-11-2-1-8(12(16)17)5-9(11)6-14-7-10-3-4-15-18-10/h1-5,14H,6-7H2,(H,16,17)
InChIKeyUBIYJPBLSJWLKJ-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.80
Rot. Bonds5

About 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid

4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid (PubChem CID 106419858) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
PubChem CID106419858
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCc2ccno2)c1
InChIInChI=1S/C12H11FN2O3/c13-11-2-1-8(12(16)17)5-9(11)6-14-7-10-3-4-15-18-10/h1-5,14H,6-7H2,(H,16,17)
InChIKeyUBIYJPBLSJWLKJ-UHFFFAOYSA-N
XLogP1.80
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
1-(1,2-oxazol-5-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 165349203
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
CID 106468572
3-methyl-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzamide
CID 106417982
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079
4-chloro-2-[(1,2-oxazol-5-ylmethylamino)methyl]phenol
CID 106415014
2-(1,2-oxazol-5-ylmethylamino)acetic acid
CID 43466227
4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 166226863
2-fluoro-6-[(1,2-oxazol-5-ylmethylamino)methyl]phenol
CID 106415448

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid (CID 106419858) is 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(F)c(CNCc2ccno2)c1.
What is the InChIKey of 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid?
The InChIKey is UBIYJPBLSJWLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-11-2-1-8(12(16)17)5-9(11)6-14-7-10-3-4-15-18-10/h1-5,14H,6-7H2,(H,16,17).
What are the key properties of 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid?
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid has a molecular weight of 250.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 106419858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).