2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline

C12H13F3N2O — CID 23074916

IUPAC2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline
SMILESCC1=NOC(c2ccc(N)c(C)c2)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O/c1-7-5-9(3-4-10(7)16)11(12(13,14)15)6-8(2)17-18-11/h3-5H,6,16H2,1-2H3
InChIKeyFEHMCFVQSDNPFK-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.13
Rot. Bonds1

About 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline

2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline (PubChem CID 23074916) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline
PubChem CID23074916
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline
SMILESCC1=NOC(c2ccc(N)c(C)c2)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O/c1-7-5-9(3-4-10(7)16)11(12(13,14)15)6-8(2)17-18-11/h3-5H,6,16H2,1-2H3
InChIKeyFEHMCFVQSDNPFK-UHFFFAOYSA-N
XLogP3.13
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline?
The IUPAC name of 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline (CID 23074916) is 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline?
The canonical SMILES for 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline is CC1=NOC(c2ccc(N)c(C)c2)(C(F)(F)F)C1.
What is the InChIKey of 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline?
The InChIKey is FEHMCFVQSDNPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7-5-9(3-4-10(7)16)11(12(13,14)15)6-8(2)17-18-11/h3-5H,6,16H2,1-2H3.
What are the key properties of 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline?
2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline has a molecular weight of 258.24 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]aniline is sourced from PubChem (CID 23074916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).