3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol

C10H6F16O4 — CID 15472349

IUPAC3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol
SMILESOCC(O)C(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F16O4/c11-3(4(12,13)2(28)1-27)29-10(25,26)6(16,8(20,21)22)30-9(23,24)5(14,15)7(17,18)19/h2-3,27-28H,1H2
InChIKeyWJUTYBQSFFJGMJ-UHFFFAOYSA-N
MW494.12 g/mol
LogP3.91
Rot. Bonds9

About 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol

3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol (PubChem CID 15472349) has the molecular formula C10H6F16O4 and a molecular weight of 494.12 g/mol. Its IUPAC name is 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol.

Molecular Properties

Compound Name3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol
PubChem CID15472349
Molecular FormulaC10H6F16O4
Molecular Weight494.12 g/mol
Exact Mass494.00
IUPAC Name3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol
SMILESOCC(O)C(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F16O4/c11-3(4(12,13)2(28)1-27)29-10(25,26)6(16,8(20,21)22)30-9(23,24)5(14,15)7(17,18)19/h2-3,27-28H,1H2
InChIKeyWJUTYBQSFFJGMJ-UHFFFAOYSA-N
XLogP3.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.12
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol with MolForge

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Related Compounds

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CID 99717314
(3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one
CID 90907812
1,1,1,2,3,3-hexafluoro-3-(fluoromethoxy)-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propane
CID 23563840
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CID 18671047
diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate
CID 89361975
2-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]ethyl]oxolane
CID 102446330
1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropylperoxy)propan-2-yl]oxypropan-2-yl]oxy-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propane
CID 58890193
[2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
CID 122459246
(2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(2-hydroxyethyl)propanamide
CID 98460794
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CID 121432787
1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
CID 22750746
(2S)-3,3,3-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylpropan-1-ol
CID 98117480

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol?
The IUPAC name of 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol (CID 15472349) is 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol.
What is the SMILES notation for 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol?
The canonical SMILES for 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol is OCC(O)C(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol?
The InChIKey is WJUTYBQSFFJGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F16O4/c11-3(4(12,13)2(28)1-27)29-10(25,26)6(16,8(20,21)22)30-9(23,24)5(14,15)7(17,18)19/h2-3,27-28H,1H2.
What are the key properties of 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol?
3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol has a molecular weight of 494.12 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-4-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butane-1,2-diol is sourced from PubChem (CID 15472349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).