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

C11H11F3N2O2 — CID 62273831

IUPAC3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2c(c1)oc(=O)n2C)C(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c1-15-9(11(12,13)14)6-3-4-7-8(5-6)18-10(17)16(7)2/h3-5,9,15H,1-2H3
InChIKeyPETJEKQWNCIZRF-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.95
Rot. Bonds2

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

3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one (PubChem CID 62273831) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.22 g/mol. Its IUPAC name is 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
PubChem CID62273831
Molecular FormulaC11H11F3N2O2
Molecular Weight260.22 g/mol
Exact Mass260.08
IUPAC Name3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2c(c1)oc(=O)n2C)C(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c1-15-9(11(12,13)14)6-3-4-7-8(5-6)18-10(17)16(7)2/h3-5,9,15H,1-2H3
InChIKeyPETJEKQWNCIZRF-UHFFFAOYSA-N
XLogP1.95
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 55053835
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
CID 116830693
6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
6-[2,2-dimethyl-1-(methylamino)propyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298459
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116949489
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116958066

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one (CID 62273831) is 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one is CNC(c1ccc2c(c1)oc(=O)n2C)C(F)(F)F.
What is the InChIKey of 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is PETJEKQWNCIZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-15-9(11(12,13)14)6-3-4-7-8(5-6)18-10(17)16(7)2/h3-5,9,15H,1-2H3.
What are the key properties of 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one?
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 260.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62273831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).