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

C14H15FN2O3 — CID 79241609

IUPAC2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid
SMILESCc1noc(C)c1C(C)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-7(12-8(2)17-20-9(12)3)16-13-10(14(18)19)5-4-6-11(13)15/h4-7,16H,1-3H3,(H,18,19)
InChIKeyGEBBOZAXBZDFTF-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.30
Rot. Bonds4

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

2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid (PubChem CID 79241609) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid
PubChem CID79241609
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid
SMILESCc1noc(C)c1C(C)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-7(12-8(2)17-20-9(12)3)16-13-10(14(18)19)5-4-6-11(13)15/h4-7,16H,1-3H3,(H,18,19)
InChIKeyGEBBOZAXBZDFTF-UHFFFAOYSA-N
XLogP3.30
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid (CID 79241609) is 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid is Cc1noc(C)c1C(C)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid?
The InChIKey is GEBBOZAXBZDFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-7(12-8(2)17-20-9(12)3)16-13-10(14(18)19)5-4-6-11(13)15/h4-7,16H,1-3H3,(H,18,19).
What are the key properties of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid?
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid has a molecular weight of 278.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 79241609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).