2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine

C12H13F3N2O — CID 116914379

IUPAC2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
SMILESCc1nc2cc(C(N(C)C)C(F)(F)F)ccc2o1
InChIInChI=1S/C12H13F3N2O/c1-7-16-9-6-8(4-5-10(9)18-7)11(17(2)3)12(13,14)15/h4-6,11H,1-3H3
InChIKeyWFHQWLCEERIEAQ-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.30
Rot. Bonds2

About 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine

2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine (PubChem CID 116914379) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
PubChem CID116914379
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
SMILESCc1nc2cc(C(N(C)C)C(F)(F)F)ccc2o1
InChIInChI=1S/C12H13F3N2O/c1-7-16-9-6-8(4-5-10(9)18-7)11(17(2)3)12(13,14)15/h4-6,11H,1-3H3
InChIKeyWFHQWLCEERIEAQ-UHFFFAOYSA-N
XLogP3.30
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
CID 116909296
1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914373
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-1-pyrrolidin-3-ylmethanamine
CID 116906430
2-methyl-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 116932187
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
CID 171870464
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
2-(methylamino)-2-(2-methyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 116954230

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine (CID 116914379) is 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine is Cc1nc2cc(C(N(C)C)C(F)(F)F)ccc2o1.
What is the InChIKey of 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine?
The InChIKey is WFHQWLCEERIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7-16-9-6-8(4-5-10(9)18-7)11(17(2)3)12(13,14)15/h4-6,11H,1-3H3.
What are the key properties of 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine?
2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine has a molecular weight of 258.24 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine is sourced from PubChem (CID 116914379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).