(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol

C14H13F15O4 — CID 11752898

IUPAC(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F15O4/c1-2-3-4-7(30)5-31-6-8(15,16)32-13(26,27)14(28,29)33-12(24,25)10(19,20)9(17,18)11(21,22)23/h2,7,30H,1,3-6H2/t7-/m1/s1
InChIKeyBIFKQKQJHFSOBQ-SSDOTTSWSA-N
MW530.22 g/mol
LogP5.57
Rot. Bonds14

About (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol

(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol (PubChem CID 11752898) has the molecular formula C14H13F15O4 and a molecular weight of 530.22 g/mol. Its IUPAC name is (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol
PubChem CID11752898
Molecular FormulaC14H13F15O4
Molecular Weight530.22 g/mol
Exact Mass530.06
IUPAC Name(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F15O4/c1-2-3-4-7(30)5-31-6-8(15,16)32-13(26,27)14(28,29)33-12(24,25)10(19,20)9(17,18)11(21,22)23/h2,7,30H,1,3-6H2/t7-/m1/s1
InChIKeyBIFKQKQJHFSOBQ-SSDOTTSWSA-N
XLogP5.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.22
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol (CID 11752898) is (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol is C=CCC[C@@H](O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol?
The InChIKey is BIFKQKQJHFSOBQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13F15O4/c1-2-3-4-7(30)5-31-6-8(15,16)32-13(26,27)14(28,29)33-12(24,25)10(19,20)9(17,18)11(21,22)23/h2,7,30H,1,3-6H2/t7-/m1/s1.
What are the key properties of (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol?
(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol has a molecular weight of 530.22 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol is sourced from PubChem (CID 11752898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).