2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine

C13H16F3N3O — CID 79964395

IUPAC2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine
SMILESCC(C)N(Cc1nc2cc(N)ccc2o1)CC(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-8(2)19(7-13(14,15)16)6-12-18-10-5-9(17)3-4-11(10)20-12/h3-5,8H,6-7,17H2,1-2H3
InChIKeyQXCFBVDRKAWSGY-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.18
Rot. Bonds4

About 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine

2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine (PubChem CID 79964395) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine
PubChem CID79964395
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine
SMILESCC(C)N(Cc1nc2cc(N)ccc2o1)CC(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-8(2)19(7-13(14,15)16)6-12-18-10-5-9(17)3-4-11(10)20-12/h3-5,8H,6-7,17H2,1-2H3
InChIKeyQXCFBVDRKAWSGY-UHFFFAOYSA-N
XLogP3.18
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128
2-[[1-methoxypropan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964731
2-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964561
2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine
CID 82954796
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79965084
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide
CID 106914591
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine
CID 79959763
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol
CID 107733910
2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995091
methyl 2-(5-amino-1,3-benzoxazol-2-yl)acetate
CID 131332887
2-[[methyl(oxolan-3-yl)amino]methyl]-1,3-benzoxazol-5-amine
CID 82732996
2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972162

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine (CID 79964395) is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine is CC(C)N(Cc1nc2cc(N)ccc2o1)CC(F)(F)F.
What is the InChIKey of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine?
The InChIKey is QXCFBVDRKAWSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-8(2)19(7-13(14,15)16)6-12-18-10-5-9(17)3-4-11(10)20-12/h3-5,8H,6-7,17H2,1-2H3.
What are the key properties of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine?
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine has a molecular weight of 287.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79964395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).