4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol

C8H13F5O2 — CID 59752410

IUPAC4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol
SMILESCCC(C)OCC(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C8H13F5O2/c1-3-5(2)15-4-7(9,10)6(14)8(11,12)13/h5-6,14H,3-4H2,1-2H3
InChIKeyAXKKBGNTUBDJQL-UHFFFAOYSA-N
MW236.18 g/mol
LogP2.36
Rot. Bonds5

About 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol

4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol (PubChem CID 59752410) has the molecular formula C8H13F5O2 and a molecular weight of 236.18 g/mol. Its IUPAC name is 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol.

Molecular Properties

Compound Name4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol
PubChem CID59752410
Molecular FormulaC8H13F5O2
Molecular Weight236.18 g/mol
Exact Mass236.08
IUPAC Name4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol
SMILESCCC(C)OCC(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C8H13F5O2/c1-3-5(2)15-4-7(9,10)6(14)8(11,12)13/h5-6,14H,3-4H2,1-2H3
InChIKeyAXKKBGNTUBDJQL-UHFFFAOYSA-N
XLogP2.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol?
The IUPAC name of 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol (CID 59752410) is 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol.
What is the SMILES notation for 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol?
The canonical SMILES for 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol is CCC(C)OCC(F)(F)C(O)C(F)(F)F.
What is the InChIKey of 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol?
The InChIKey is AXKKBGNTUBDJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F5O2/c1-3-5(2)15-4-7(9,10)6(14)8(11,12)13/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol?
4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol has a molecular weight of 236.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-1,1,1,3,3-pentafluorobutan-2-ol is sourced from PubChem (CID 59752410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).