2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid

C13H13FN2O3 — CID 106377662

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid
SMILESCc1nc(CNc2cccc(F)c2C(=O)O)oc1C
InChIInChI=1S/C13H13FN2O3/c1-7-8(2)19-11(16-7)6-15-10-5-3-4-9(14)12(10)13(17)18/h3-5,15H,6H2,1-2H3,(H,17,18)
InChIKeyLRKQXCFSCARSMF-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.74
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid (PubChem CID 106377662) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid
PubChem CID106377662
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid
SMILESCc1nc(CNc2cccc(F)c2C(=O)O)oc1C
InChIInChI=1S/C13H13FN2O3/c1-7-8(2)19-11(16-7)6-15-10-5-3-4-9(14)12(10)13(17)18/h3-5,15H,6H2,1-2H3,(H,17,18)
InChIKeyLRKQXCFSCARSMF-UHFFFAOYSA-N
XLogP2.74
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114181032
2-fluoro-6-[(4-methylphenyl)methylamino]benzoic acid
CID 79522270
6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106373120
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
CID 113252858
2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid
CID 79511756
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methylaniline
CID 54882236
2-fluoro-6-(pyridin-4-ylmethylamino)benzoic acid
CID 58989809
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
CID 106369950
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114180477
6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylpyridine-3-carboxylic acid
CID 114180485
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid (CID 106377662) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid is Cc1nc(CNc2cccc(F)c2C(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid?
The InChIKey is LRKQXCFSCARSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-7-8(2)19-11(16-7)6-15-10-5-3-4-9(14)12(10)13(17)18/h3-5,15H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid has a molecular weight of 264.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 106377662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).