3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol

C8H6F9NO2 — CID 15352260

IUPAC3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C8H6F9NO2/c1-3-2-4(19,20-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h19H,2H2,1H3
InChIKeyCRCUYVKYHGSHTO-UHFFFAOYSA-N
MW319.12 g/mol
LogP2.94
Rot. Bonds3

About 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol

3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol (PubChem CID 15352260) has the molecular formula C8H6F9NO2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol
PubChem CID15352260
Molecular FormulaC8H6F9NO2
Molecular Weight319.12 g/mol
Exact Mass319.03
IUPAC Name3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C8H6F9NO2/c1-3-2-4(19,20-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h19H,2H2,1H3
InChIKeyCRCUYVKYHGSHTO-UHFFFAOYSA-N
XLogP2.94
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dihydro-5-hydroxy-3-methyl-5-(trifluoromethyl)isoxazole
CID 4218975
5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-ethyl-4H-1,2-oxazol-5-ol
CID 9975133
3-Ethyl-5-(trifluoromethyl)-2-isoxazolin-5-ol
CID 10058180
5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 10065557
5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 10252436
C10H10F6N2O4
CID 21578549
(5R)-3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1402754
(5S)-3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1402755
5-methyl-3-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 43829391
3,5-bis(difluoromethyl)-4H-1,2-oxazol-5-ol
CID 132548551
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 134108573
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 177569156

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol (CID 15352260) is 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol is CC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol?
The InChIKey is CRCUYVKYHGSHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9NO2/c1-3-2-4(19,20-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h19H,2H2,1H3.
What are the key properties of 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol?
3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol has a molecular weight of 319.12 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 15352260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).