(7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene

C14H16F12O2 — CID 54392831

IUPAC(7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene
SMILESC=CC(CCC[C@@H](C)F)OC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C14H16F12O2/c1-3-8(6-4-5-7(2)15)27-10(9(16)17)28-14(25,26)12(20,21)11(18,19)13(22,23)24/h3,7-10H,1,4-6H2,2H3/t7-,8?,10?/m1/s1
InChIKeyVHWKFFTWGLCYMM-ZNFPMYQNSA-N
MW444.26 g/mol
LogP6.12
Rot. Bonds12

About (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene

(7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene (PubChem CID 54392831) has the molecular formula C14H16F12O2 and a molecular weight of 444.26 g/mol. Its IUPAC name is (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene.

Molecular Properties

Compound Name(7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene
PubChem CID54392831
Molecular FormulaC14H16F12O2
Molecular Weight444.26 g/mol
Exact Mass444.10
IUPAC Name(7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene
SMILESC=CC(CCC[C@@H](C)F)OC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C14H16F12O2/c1-3-8(6-4-5-7(2)15)27-10(9(16)17)28-14(25,26)12(20,21)11(18,19)13(22,23)24/h3,7-10H,1,4-6H2,2H3/t7-,8?,10?/m1/s1
InChIKeyVHWKFFTWGLCYMM-ZNFPMYQNSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.26
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene?
The IUPAC name of (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene (CID 54392831) is (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene.
What is the SMILES notation for (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene?
The canonical SMILES for (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene is C=CC(CCC[C@@H](C)F)OC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)F.
What is the InChIKey of (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene?
The InChIKey is VHWKFFTWGLCYMM-ZNFPMYQNSA-N. The full InChI is InChI=1S/C14H16F12O2/c1-3-8(6-4-5-7(2)15)27-10(9(16)17)28-14(25,26)12(20,21)11(18,19)13(22,23)24/h3,7-10H,1,4-6H2,2H3/t7-,8?,10?/m1/s1.
What are the key properties of (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene?
(7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene has a molecular weight of 444.26 g/mol, XLogP of 6.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene is sourced from PubChem (CID 54392831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).