3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one

C13H12F3NO4 — CID 103206653

IUPAC3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCOCC(F)(F)F)ccc21
InChIInChI=1S/C13H12F3NO4/c1-17-9-3-2-8(6-11(9)21-12(17)19)10(18)4-5-20-7-13(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyGCLSXKCCUZWWGF-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.28
Rot. Bonds5

About 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one

3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one (PubChem CID 103206653) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
PubChem CID103206653
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCOCC(F)(F)F)ccc21
InChIInChI=1S/C13H12F3NO4/c1-17-9-3-2-8(6-11(9)21-12(17)19)10(18)4-5-20-7-13(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyGCLSXKCCUZWWGF-UHFFFAOYSA-N
XLogP2.28
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one (CID 103206653) is 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)CCOCC(F)(F)F)ccc21.
What is the InChIKey of 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one?
The InChIKey is GCLSXKCCUZWWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-17-9-3-2-8(6-11(9)21-12(17)19)10(18)4-5-20-7-13(14,15)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one?
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one has a molecular weight of 303.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 103206653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).