3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol

C7H9F7O3 — CID 86206067

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
SMILESOCC(O)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O3/c8-5(9,3-17-2-4(16)1-15)6(10,11)7(12,13)14/h4,15-16H,1-3H2
InChIKeyPYNBSVWCXUUDTG-UHFFFAOYSA-N
MW274.13 g/mol
LogP1.19
Rot. Bonds6

About 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol

3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol (PubChem CID 86206067) has the molecular formula C7H9F7O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
PubChem CID86206067
Molecular FormulaC7H9F7O3
Molecular Weight274.13 g/mol
Exact Mass274.04
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
SMILESOCC(O)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O3/c8-5(9,3-17-2-4(16)1-15)6(10,11)7(12,13)14/h4,15-16H,1-3H2
InChIKeyPYNBSVWCXUUDTG-UHFFFAOYSA-N
XLogP1.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol (CID 86206067) is 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol is OCC(O)COCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
The InChIKey is PYNBSVWCXUUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F7O3/c8-5(9,3-17-2-4(16)1-15)6(10,11)7(12,13)14/h4,15-16H,1-3H2.
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol has a molecular weight of 274.13 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol is sourced from PubChem (CID 86206067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).