3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one

C12H13F3N2O2 — CID 55053835

IUPAC3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(NC)C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2O2/c1-3-17-8-5-4-7(6-9(8)19-11(17)18)10(16-2)12(13,14)15/h4-6,10,16H,3H2,1-2H3
InChIKeyNTLNFQHBUWBVEH-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.44
Rot. Bonds3

About 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one

3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one (PubChem CID 55053835) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
PubChem CID55053835
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(NC)C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2O2/c1-3-17-8-5-4-7(6-9(8)19-11(17)18)10(16-2)12(13,14)15/h4-6,10,16H,3H2,1-2H3
InChIKeyNTLNFQHBUWBVEH-UHFFFAOYSA-N
XLogP2.44
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2,2-dimethyl-1-(methylamino)propyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298459
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
CID 62300737
6-[cyclopropyl(methylamino)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298981
3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
CID 79660190
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62677655
6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62679611
3-ethyl-6-[methylamino(oxolan-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62298979
3-ethyl-6-[1-(propylamino)butyl]-1,3-benzoxazol-2-one
CID 62298463
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one (CID 55053835) is 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(NC)C(F)(F)F)ccc21.
What is the InChIKey of 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is NTLNFQHBUWBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-3-17-8-5-4-7(6-9(8)19-11(17)18)10(16-2)12(13,14)15/h4-6,10,16H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 274.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 55053835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).