3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one

C10H8F3NO3 — CID 62298959

IUPAC3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)C(F)(F)F)ccc21
InChIInChI=1S/C10H8F3NO3/c1-14-6-3-2-5(8(15)10(11,12)13)4-7(6)17-9(14)16/h2-4,8,15H,1H3
InChIKeyUCEDYUSGPFTPDI-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.73
Rot. Bonds1

About 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one

3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one (PubChem CID 62298959) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
PubChem CID62298959
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)C(F)(F)F)ccc21
InChIInChI=1S/C10H8F3NO3/c1-14-6-3-2-5(8(15)10(11,12)13)4-7(6)17-9(14)16/h2-4,8,15H,1H3
InChIKeyUCEDYUSGPFTPDI-UHFFFAOYSA-N
XLogP1.73
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
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-[hydroxy-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299846
6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 106688887
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811
6-[furan-2-yl(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300199
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107002512
6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299494
3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
CID 79660190

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one (CID 62298959) is 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)C(F)(F)F)ccc21.
What is the InChIKey of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one?
The InChIKey is UCEDYUSGPFTPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-14-6-3-2-5(8(15)10(11,12)13)4-7(6)17-9(14)16/h2-4,8,15H,1H3.
What are the key properties of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one?
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one has a molecular weight of 247.17 g/mol, XLogP of 1.73, 1 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-hydroxyethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 62298959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).