1,2,2,3,3-pentafluorobutane-1,1-diol

C4H5F5O2 — CID 150527762

IUPAC1,2,2,3,3-pentafluorobutane-1,1-diol
SMILESCC(F)(F)C(F)(F)C(O)(O)F
InChIInChI=1S/C4H5F5O2/c1-2(5,6)3(7,8)4(9,10)11/h10-11H,1H3
InChIKeyIDEMUSGSVKBEHZ-UHFFFAOYSA-N
MW180.07 g/mol
LogP0.88
Rot. Bonds2

About 1,2,2,3,3-pentafluorobutane-1,1-diol

1,2,2,3,3-pentafluorobutane-1,1-diol (PubChem CID 150527762) has the molecular formula C4H5F5O2 and a molecular weight of 180.07 g/mol. Its IUPAC name is 1,2,2,3,3-pentafluorobutane-1,1-diol.

Molecular Properties

Compound Name1,2,2,3,3-pentafluorobutane-1,1-diol
PubChem CID150527762
Molecular FormulaC4H5F5O2
Molecular Weight180.07 g/mol
Exact Mass180.02
IUPAC Name1,2,2,3,3-pentafluorobutane-1,1-diol
SMILESCC(F)(F)C(F)(F)C(O)(O)F
InChIInChI=1S/C4H5F5O2/c1-2(5,6)3(7,8)4(9,10)11/h10-11H,1H3
InChIKeyIDEMUSGSVKBEHZ-UHFFFAOYSA-N
XLogP0.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.07
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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1,1,1-trifluoro-2,2-dimethylpropane;2,3,3-trimethylbutan-2-ol
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
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2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononan-1-ol
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1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-2-(trifluoromethyl)nonane
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3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
CID 14007658
tris(2,2,3,3,4,4-hexafluoropentanoate);indium(3+)
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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3-pentafluorobutane-1,1-diol?
The IUPAC name of 1,2,2,3,3-pentafluorobutane-1,1-diol (CID 150527762) is 1,2,2,3,3-pentafluorobutane-1,1-diol.
What is the SMILES notation for 1,2,2,3,3-pentafluorobutane-1,1-diol?
The canonical SMILES for 1,2,2,3,3-pentafluorobutane-1,1-diol is CC(F)(F)C(F)(F)C(O)(O)F.
What is the InChIKey of 1,2,2,3,3-pentafluorobutane-1,1-diol?
The InChIKey is IDEMUSGSVKBEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O2/c1-2(5,6)3(7,8)4(9,10)11/h10-11H,1H3.
What are the key properties of 1,2,2,3,3-pentafluorobutane-1,1-diol?
1,2,2,3,3-pentafluorobutane-1,1-diol has a molecular weight of 180.07 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3-pentafluorobutane-1,1-diol is sourced from PubChem (CID 150527762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).