4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane

C11H10F12O — CID 89362185

IUPAC4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane
SMILESCC(C)(C)C1(F)C(F)(F)C(F)(C(F)F)OC(F)(F)C1(F)C(F)(F)F
InChIInChI=1S/C11H10F12O/c1-5(2,3)7(15)8(16,10(19,20)21)11(22,23)24-6(14,4(12)13)9(7,17)18/h4H,1-3H3
InChIKeyMZQWFVCNMBQPTR-UHFFFAOYSA-N
MW386.18 g/mol
LogP5.20
Rot. Bonds1

About 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane

4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane (PubChem CID 89362185) has the molecular formula C11H10F12O and a molecular weight of 386.18 g/mol. Its IUPAC name is 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane.

Molecular Properties

Compound Name4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane
PubChem CID89362185
Molecular FormulaC11H10F12O
Molecular Weight386.18 g/mol
Exact Mass386.05
IUPAC Name4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane
SMILESCC(C)(C)C1(F)C(F)(F)C(F)(C(F)F)OC(F)(F)C1(F)C(F)(F)F
InChIInChI=1S/C11H10F12O/c1-5(2,3)7(15)8(16,10(19,20)21)11(22,23)24-6(14,4(12)13)9(7,17)18/h4H,1-3H3
InChIKeyMZQWFVCNMBQPTR-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.18
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane with MolForge

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Related Compounds

2,3,3-Trifluoro-2,4,4-tris(trifluoromethyl)tetrahydro-2H-pyran
CID 12730904
2,2,3,3,4,5,5,6-Octafluoro-6-methyl-4-(1,1,2,2-tetrafluoropropyl)oxane
CID 20591286
3-(1,1-Difluoroethyl)-2,2,3,4,4,6-hexafluoro-6-methyloxane
CID 20700672
2,4,4,6-Tetramethyl-2,6-bis(trifluoromethyl)oxane
CID 57682188
(4R)-2,4-dimethyl-2,4-bis(trifluoromethyl)oxane
CID 57682225
2,4,6-Trimethyl-2,4,6-tris(trifluoromethyl)oxane
CID 57682254
2-(1,1-Difluoroethyl)-4-ethyl-2,4,6,6-tetrafluorooxane
CID 58249149
6-Ethyl-2,2,3,3,4,6-hexafluoro-4-methyloxane
CID 58249152
3-(1,1-Difluoroethyl)-5-ethyl-2,2,3,5,6,6-hexafluorooxane
CID 58488788
6-(1,1-Difluoroethyl)-4-ethyl-2,2,3,4,6-pentafluoro-3-(trifluoromethyl)oxane
CID 58488789
6-(1,1-Difluoroethyl)-4-ethyl-2,2,3,3,4,6-hexafluorooxane
CID 58488790
4-Ethyl-2,3,3,4,6,6-hexafluoro-2-(trifluoromethyl)oxane
CID 58488803

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane?
The IUPAC name of 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane (CID 89362185) is 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane.
What is the SMILES notation for 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane?
The canonical SMILES for 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane is CC(C)(C)C1(F)C(F)(F)C(F)(C(F)F)OC(F)(F)C1(F)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane?
The InChIKey is MZQWFVCNMBQPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F12O/c1-5(2,3)7(15)8(16,10(19,20)21)11(22,23)24-6(14,4(12)13)9(7,17)18/h4H,1-3H3.
What are the key properties of 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane?
4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane has a molecular weight of 386.18 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(difluoromethyl)-2,3,3,4,5,6,6-heptafluoro-5-(trifluoromethyl)oxane is sourced from PubChem (CID 89362185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).