1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol

C9H7F13O3 — CID 57279860

IUPAC1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol
SMILESOC(C(F)C(F)(F)F)C(O)(C(O)C(F)(F)C(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O3/c10-1(7(15,16)17)2(23)5(25,8(18,19)9(20,21)22)3(24)6(13,14)4(11)12/h1-4,23-25H
InChIKeyOPUXZDDLYUAGOD-UHFFFAOYSA-N
MW410.13 g/mol
LogP2.44
Rot. Bonds6

About 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol

1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol (PubChem CID 57279860) has the molecular formula C9H7F13O3 and a molecular weight of 410.13 g/mol. Its IUPAC name is 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol.

Molecular Properties

Compound Name1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol
PubChem CID57279860
Molecular FormulaC9H7F13O3
Molecular Weight410.13 g/mol
Exact Mass410.02
IUPAC Name1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol
SMILESOC(C(F)C(F)(F)F)C(O)(C(O)C(F)(F)C(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O3/c10-1(7(15,16)17)2(23)5(25,8(18,19)9(20,21)22)3(24)6(13,14)4(11)12/h1-4,23-25H
InChIKeyOPUXZDDLYUAGOD-UHFFFAOYSA-N
XLogP2.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 52.44
H-Bond Donors ≤ 53
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 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol?
The IUPAC name of 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol (CID 57279860) is 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol.
What is the SMILES notation for 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol?
The canonical SMILES for 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol is OC(C(F)C(F)(F)F)C(O)(C(O)C(F)(F)C(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol?
The InChIKey is OPUXZDDLYUAGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O3/c10-1(7(15,16)17)2(23)5(25,8(18,19)9(20,21)22)3(24)6(13,14)4(11)12/h1-4,23-25H.
What are the key properties of 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol?
1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol has a molecular weight of 410.13 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,6,6,7,7-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)heptane-3,4,5-triol is sourced from PubChem (CID 57279860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).