3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one

C12H11F4NO3 — CID 79660190

IUPAC3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)C(F)(F)C(F)F)ccc21
InChIInChI=1S/C12H11F4NO3/c1-2-17-7-4-3-6(5-8(7)20-11(17)19)9(18)12(15,16)10(13)14/h3-5,9-10,18H,2H2,1H3
InChIKeyCXLXSYHLTDPJEJ-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.55
Rot. Bonds4

About 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one

3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one (PubChem CID 79660190) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
PubChem CID79660190
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)C(F)(F)C(F)F)ccc21
InChIInChI=1S/C12H11F4NO3/c1-2-17-7-4-3-6(5-8(7)20-11(17)19)9(18)12(15,16)10(13)14/h3-5,9-10,18H,2H2,1H3
InChIKeyCXLXSYHLTDPJEJ-UHFFFAOYSA-N
XLogP2.55
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 55053835
3-ethyl-6-[(2-fluorophenyl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300563
3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one
CID 62301115
3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299525
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300930
4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297645
3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299881
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
6-[2,2-dimethyl-1-(methylamino)propyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298459
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one (CID 79660190) is 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(O)C(F)(F)C(F)F)ccc21.
What is the InChIKey of 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one?
The InChIKey is CXLXSYHLTDPJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c1-2-17-7-4-3-6(5-8(7)20-11(17)19)9(18)12(15,16)10(13)14/h3-5,9-10,18H,2H2,1H3.
What are the key properties of 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one?
3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one has a molecular weight of 293.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 79660190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).