(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate

C12H15F9O2 — CID 58937685

IUPAC(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H15F9O2/c1-5-9(4,15)7(22)23-8(2,3)11(18,19)12(20,21)10(16,17)6(13)14/h6H,5H2,1-4H3
InChIKeySWDYXAGPQKCWLN-UHFFFAOYSA-N
MW362.23 g/mol
LogP4.62
Rot. Bonds7

About (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate

(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate (PubChem CID 58937685) has the molecular formula C12H15F9O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate
PubChem CID58937685
Molecular FormulaC12H15F9O2
Molecular Weight362.23 g/mol
Exact Mass362.09
IUPAC Name(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H15F9O2/c1-5-9(4,15)7(22)23-8(2,3)11(18,19)12(20,21)10(16,17)6(13)14/h6H,5H2,1-4H3
InChIKeySWDYXAGPQKCWLN-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate with MolForge

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Related Compounds

tert-Butyl heptafluorobutanoate
CID 15613838
Tert-butyl 5,5,5-trifluoropentanoate
CID 86671369
1-Heptafluorobutyryloxy-2-methylpentane
CID 537610
2-Methyl-3-hexanol, heptafluorobutyrate
CID 91692428
1-Methylcyclohexanol, heptafluorobutyrate
CID 91697692
1-Methylcyclohexanol, pentafluoropropionate
CID 91697693
2-Methylpentan-2-yl trifluoroacetate
CID 91721713
Nonafluoro-tert-butyl 3-methylbutyrate
CID 44717367
[1,1,1-Trifluoro-4-oxo-2-(trifluoromethyl)pentan-2-yl] acetate
CID 293400
Heptafluorobutyric acid, isohexyl ester
CID 537086
5-Methyl-2-hexanol, heptafluorobutyrate
CID 91692810
2-Methylhexan-2-yl trifluoroacetate
CID 91721677

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate?
The IUPAC name of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate (CID 58937685) is (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate?
The InChIKey is SWDYXAGPQKCWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9O2/c1-5-9(4,15)7(22)23-8(2,3)11(18,19)12(20,21)10(16,17)6(13)14/h6H,5H2,1-4H3.
What are the key properties of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate?
(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate has a molecular weight of 362.23 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58937685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).