2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate

C12H10F14O2 — CID 58937695

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F14O2/c1-3-6(2,13)5(27)28-4-7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h3-4H2,1-2H3
InChIKeyAIFAUWHVJJJOGN-UHFFFAOYSA-N
MW452.18 g/mol
LogP5.41
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate (PubChem CID 58937695) has the molecular formula C12H10F14O2 and a molecular weight of 452.18 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
PubChem CID58937695
Molecular FormulaC12H10F14O2
Molecular Weight452.18 g/mol
Exact Mass452.05
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F14O2/c1-3-6(2,13)5(27)28-4-7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h3-4H2,1-2H3
InChIKeyAIFAUWHVJJJOGN-UHFFFAOYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.18
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate with MolForge

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Related Compounds

2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
CID 58881419
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
2,2,3,3,3-pentafluoropropyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769571
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate
CID 132992605
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate (CID 58937695) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate?
The InChIKey is AIFAUWHVJJJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F14O2/c1-3-6(2,13)5(27)28-4-7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h3-4H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate has a molecular weight of 452.18 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58937695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).