1,1,2,3,3,4,4-heptafluorobutan-2-ol

C4H3F7O — CID 88837972

IUPAC1,1,2,3,3,4,4-heptafluorobutan-2-ol
SMILESOC(F)(C(F)F)C(F)(F)C(F)F
InChIInChI=1S/C4H3F7O/c5-1(6)3(9,10)4(11,12)2(7)8/h1-2,12H
InChIKeyPTXIQJHBIUJEIF-UHFFFAOYSA-N
MW200.05 g/mol
LogP1.81
Rot. Bonds3

About 1,1,2,3,3,4,4-heptafluorobutan-2-ol

1,1,2,3,3,4,4-heptafluorobutan-2-ol (PubChem CID 88837972) has the molecular formula C4H3F7O and a molecular weight of 200.05 g/mol. Its IUPAC name is 1,1,2,3,3,4,4-heptafluorobutan-2-ol.

Molecular Properties

Compound Name1,1,2,3,3,4,4-heptafluorobutan-2-ol
PubChem CID88837972
Molecular FormulaC4H3F7O
Molecular Weight200.05 g/mol
Exact Mass200.01
IUPAC Name1,1,2,3,3,4,4-heptafluorobutan-2-ol
SMILESOC(F)(C(F)F)C(F)(F)C(F)F
InChIInChI=1S/C4H3F7O/c5-1(6)3(9,10)4(11,12)2(7)8/h1-2,12H
InChIKeyPTXIQJHBIUJEIF-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.05
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4-heptafluorobutan-2-ol?
The IUPAC name of 1,1,2,3,3,4,4-heptafluorobutan-2-ol (CID 88837972) is 1,1,2,3,3,4,4-heptafluorobutan-2-ol.
What is the SMILES notation for 1,1,2,3,3,4,4-heptafluorobutan-2-ol?
The canonical SMILES for 1,1,2,3,3,4,4-heptafluorobutan-2-ol is OC(F)(C(F)F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,3,3,4,4-heptafluorobutan-2-ol?
The InChIKey is PTXIQJHBIUJEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O/c5-1(6)3(9,10)4(11,12)2(7)8/h1-2,12H.
What are the key properties of 1,1,2,3,3,4,4-heptafluorobutan-2-ol?
1,1,2,3,3,4,4-heptafluorobutan-2-ol has a molecular weight of 200.05 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4,4-heptafluorobutan-2-ol is sourced from PubChem (CID 88837972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).