1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol

C8H4F12O2 — CID 91321299

IUPAC1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol
SMILESC=C(F)C(F)(F)OC(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F12O2/c1-2(9)6(13,14)22-3(5(10,11)12)4(21,7(15,16)17)8(18,19)20/h3,21H,1H2
InChIKeyOPNBYQJKRMNVKI-UHFFFAOYSA-N
MW360.09 g/mol
LogP3.87
Rot. Bonds4

About 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol

1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol (PubChem CID 91321299) has the molecular formula C8H4F12O2 and a molecular weight of 360.09 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol
PubChem CID91321299
Molecular FormulaC8H4F12O2
Molecular Weight360.09 g/mol
Exact Mass360.00
IUPAC Name1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol
SMILESC=C(F)C(F)(F)OC(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F12O2/c1-2(9)6(13,14)22-3(5(10,11)12)4(21,7(15,16)17)8(18,19)20/h3,21H,1H2
InChIKeyOPNBYQJKRMNVKI-UHFFFAOYSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol with MolForge

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Related Compounds

Perfluoro(1,1,9,9-tetrahydro-2,5-bis(trifluoromethyl)-3,6-dioxa-8-nonen-1-ol)
CID 22897552
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]propan-1-ol
CID 59628110
4,4,4-Trifluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]butan-2-ol;hydrofluoride
CID 90845834
1,1,1-Trifluoro-3-methyl-3-(2-methylprop-2-enoxy)-2-(trifluoromethyl)butan-2-ol
CID 166810430
4,4,4-Trifluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]butan-2-ol
CID 90845835
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 101082385

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol (CID 91321299) is 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol is C=C(F)C(F)(F)OC(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol?
The InChIKey is OPNBYQJKRMNVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F12O2/c1-2(9)6(13,14)22-3(5(10,11)12)4(21,7(15,16)17)8(18,19)20/h3,21H,1H2.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol?
1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol has a molecular weight of 360.09 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)-3-(1,1,2-trifluoroprop-2-enoxy)butan-2-ol is sourced from PubChem (CID 91321299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).