2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline

C12H15FN2O2 — CID 129259178

IUPAC2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline
SMILESCOc1cc(N)c(C2=NC(C)(C)CO2)cc1F
InChIInChI=1S/C12H15FN2O2/c1-12(2)6-17-11(15-12)7-4-8(13)10(16-3)5-9(7)14/h4-5H,6,14H2,1-3H3
InChIKeyUBGAQPIHBPGNLX-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.97
Rot. Bonds2

About 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline

2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline (PubChem CID 129259178) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline.

Molecular Properties

Compound Name2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline
PubChem CID129259178
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline
SMILESCOc1cc(N)c(C2=NC(C)(C)CO2)cc1F
InChIInChI=1S/C12H15FN2O2/c1-12(2)6-17-11(15-12)7-4-8(13)10(16-3)5-9(7)14/h4-5H,6,14H2,1-3H3
InChIKeyUBGAQPIHBPGNLX-UHFFFAOYSA-N
XLogP1.97
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline?
The IUPAC name of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline (CID 129259178) is 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline.
What is the SMILES notation for 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline?
The canonical SMILES for 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline is COc1cc(N)c(C2=NC(C)(C)CO2)cc1F.
What is the InChIKey of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline?
The InChIKey is UBGAQPIHBPGNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-12(2)6-17-11(15-12)7-4-8(13)10(16-3)5-9(7)14/h4-5H,6,14H2,1-3H3.
What are the key properties of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline?
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline has a molecular weight of 238.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-fluoro-5-methoxyaniline is sourced from PubChem (CID 129259178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).