1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol

C7H4F12O2 — CID 12603900

IUPAC1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol
SMILESCOC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F12O2/c1-21-3(6(14,15)16,7(17,18)19)2(20,4(8,9)10)5(11,12)13/h20H,1H3
InChIKeyVWXURONXTKZHSR-UHFFFAOYSA-N
MW348.08 g/mol
LogP3.35
Rot. Bonds2

About 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol

1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol (PubChem CID 12603900) has the molecular formula C7H4F12O2 and a molecular weight of 348.08 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol
PubChem CID12603900
Molecular FormulaC7H4F12O2
Molecular Weight348.08 g/mol
Exact Mass348.00
IUPAC Name1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol
SMILESCOC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F12O2/c1-21-3(6(14,15)16,7(17,18)19)2(20,4(8,9)10)5(11,12)13/h20H,1H3
InChIKeyVWXURONXTKZHSR-UHFFFAOYSA-N
XLogP3.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol (CID 12603900) is 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol is COC(C(F)(F)F)(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-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol?
The InChIKey is VWXURONXTKZHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O2/c1-21-3(6(14,15)16,7(17,18)19)2(20,4(8,9)10)5(11,12)13/h20H,1H3.
What are the key properties of 1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol?
1,1,1,4,4,4-hexafluoro-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol has a molecular weight of 348.08 g/mol, XLogP of 3.35, 2 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-3-methoxy-2,3-bis(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 12603900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).