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

C13H14FN3O3 — CID 83207625

IUPAC2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1noc(C)c1CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-6-8(7(2)20-17-6)5-16-10-4-3-9(14)12(15)11(10)13(18)19/h3-4,16H,5,15H2,1-2H3,(H,18,19)
InChIKeyLKYOKDBNSGZYAK-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.32
Rot. Bonds4

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

2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid (PubChem CID 83207625) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid
PubChem CID83207625
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1noc(C)c1CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-6-8(7(2)20-17-6)5-16-10-4-3-9(14)12(15)11(10)13(18)19/h3-4,16H,5,15H2,1-2H3,(H,18,19)
InChIKeyLKYOKDBNSGZYAK-UHFFFAOYSA-N
XLogP2.32
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067729
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402383
2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
CID 113419845
2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 83207084
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 79236204
methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-methylbenzoate
CID 36587966
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline
CID 47983753
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]phenyl]-N-methylacetamide
CID 43692270
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4-trifluorobenzamide
CID 110730995

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid (CID 83207625) is 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid is Cc1noc(C)c1CNc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid?
The InChIKey is LKYOKDBNSGZYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-6-8(7(2)20-17-6)5-16-10-4-3-9(14)12(15)11(10)13(18)19/h3-4,16H,5,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid?
2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid has a molecular weight of 279.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 83207625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).