2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine

C11H12F3N3O — CID 79995484

IUPAC2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCN(Cc1nc2c(N)cccc2o1)CC(F)(F)F
InChIInChI=1S/C11H12F3N3O/c1-17(6-11(12,13)14)5-9-16-10-7(15)3-2-4-8(10)18-9/h2-4H,5-6,15H2,1H3
InChIKeyIZLXSTTXAMPEEN-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.40
Rot. Bonds3

About 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine

2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine (PubChem CID 79995484) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine
PubChem CID79995484
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCN(Cc1nc2c(N)cccc2o1)CC(F)(F)F
InChIInChI=1S/C11H12F3N3O/c1-17(6-11(12,13)14)5-9-16-10-7(15)3-2-4-8(10)18-9/h2-4H,5-6,15H2,1H3
InChIKeyIZLXSTTXAMPEEN-UHFFFAOYSA-N
XLogP2.40
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.40
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-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine (CID 79995484) is 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine is CN(Cc1nc2c(N)cccc2o1)CC(F)(F)F.
What is the InChIKey of 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is IZLXSTTXAMPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-17(6-11(12,13)14)5-9-16-10-7(15)3-2-4-8(10)18-9/h2-4H,5-6,15H2,1H3.
What are the key properties of 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine?
2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 259.23 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79995484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).