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

C13H13FN2O3 — CID 114180483

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1nc(CNc2c(F)cccc2C(=O)O)oc1C
InChIInChI=1S/C13H13FN2O3/c1-7-8(2)19-11(16-7)6-15-12-9(13(17)18)4-3-5-10(12)14/h3-5,15H,6H2,1-2H3,(H,17,18)
InChIKeyKURGUTARDVLDAN-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.74
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid (PubChem CID 114180483) 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]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid
PubChem CID114180483
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1nc(CNc2c(F)cccc2C(=O)O)oc1C
InChIInChI=1S/C13H13FN2O3/c1-7-8(2)19-11(16-7)6-15-12-9(13(17)18)4-3-5-10(12)14/h3-5,15H,6H2,1-2H3,(H,17,18)
InChIKeyKURGUTARDVLDAN-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid (CID 114180483) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid is Cc1nc(CNc2c(F)cccc2C(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid?
The InChIKey is KURGUTARDVLDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-7-8(2)19-11(16-7)6-15-12-9(13(17)18)4-3-5-10(12)14/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]-3-fluorobenzoic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-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]-3-fluorobenzoic acid is sourced from PubChem (CID 114180483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).