1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate

C12H7F15O2 — CID 19744939

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C12H7F15O2/c1-3(5(28)29-6(9(18,19)20)10(21,22)23)7(14,15)11(24,25)12(26,27)8(16,17)4(2)13/h4,6H,1H2,2H3
InChIKeyXKGCWXQFPWAZJA-UHFFFAOYSA-N
MW468.16 g/mol
LogP5.48
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate (PubChem CID 19744939) has the molecular formula C12H7F15O2 and a molecular weight of 468.16 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate
PubChem CID19744939
Molecular FormulaC12H7F15O2
Molecular Weight468.16 g/mol
Exact Mass468.02
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C12H7F15O2/c1-3(5(28)29-6(9(18,19)20)10(21,22)23)7(14,15)11(24,25)12(26,27)8(16,17)4(2)13/h4,6H,1H2,2H3
InChIKeyXKGCWXQFPWAZJA-UHFFFAOYSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.16
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate (CID 19744939) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
The InChIKey is XKGCWXQFPWAZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F15O2/c1-3(5(28)29-6(9(18,19)20)10(21,22)23)7(14,15)11(24,25)12(26,27)8(16,17)4(2)13/h4,6H,1H2,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate has a molecular weight of 468.16 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate is sourced from PubChem (CID 19744939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).