3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol

C7H6F10O3 — CID 10947417

IUPAC3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol
SMILESC(C(C(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O)O
InChIInChI=1S/C7H6F10O3/c8-3(4(9,10)2(19)1-18)20-7(16,17)5(11,12)6(13,14)15/h2-3,18-19H,1H2
InChIKeyHVUJLWXAFKEELB-UHFFFAOYSA-N
MW328.10 g/mol
LogP2.50
Rot. Bonds6

About 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol

3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol (PubChem CID 10947417) has the molecular formula C7H6F10O3 and a molecular weight of 328.10 g/mol. Its IUPAC name is 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol.

Molecular Properties

Compound Name3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol
PubChem CID10947417
Molecular FormulaC7H6F10O3
Molecular Weight328.10 g/mol
Exact Mass328.02
IUPAC Name3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol
SMILESC(C(C(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O)O
InChIInChI=1S/C7H6F10O3/c8-3(4(9,10)2(19)1-18)20-7(16,17)5(11,12)6(13,14)15/h2-3,18-19H,1H2
InChIKeyHVUJLWXAFKEELB-UHFFFAOYSA-N
XLogP2.50
TPSA49.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms20
Complexity327

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.10
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-(1H,1H-Heptafluorobutoxy)propane-1,2-diol
CID 86206067
4-Oxa-6,6,7,7-tetrafluoroheptane-1,2-diol
CID 45933744
1,3-Bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
CID 98454538
4,4-Difluorotetrahydrofuran-3-ol
CID 105530017
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
3,3,4-Trifluoro-4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butane-1,2-diol
CID 15472350
(3R,4S)-2,2,5,5-tetrafluorooxolane-3,4-diol
CID 12663936
(3S,4S)-2,2,4,5,5-pentafluorooxolan-3-ol
CID 23261245
3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)propane-1,2-diol
CID 14149934
3,3,4,4,4-Pentafluorobutane-1,2-diol
CID 17763123
4,4,4-Trifluorobutane-1,2,3-triol
CID 17800962
2,2,3,3,4,4-Hexafluoro-4-(1,1,1,2-tetrafluoro-3-hydroxypropan-2-yl)oxybutan-1-ol
CID 19023876

Frequently Asked Questions

What is the IUPAC name of 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol?
The IUPAC name of 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol (CID 10947417) is 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol.
What is the SMILES notation for 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol?
The canonical SMILES for 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol is C(C(C(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O)O.
What is the InChIKey of 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol?
The InChIKey is HVUJLWXAFKEELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F10O3/c8-3(4(9,10)2(19)1-18)20-7(16,17)5(11,12)6(13,14)15/h2-3,18-19H,1H2.
What are the key properties of 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol?
3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol has a molecular weight of 328.10 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-Trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butane-1,2-diol is sourced from PubChem (CID 10947417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).