2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate

C14H12F16O2 — CID 58881419

IUPAC2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F16O2/c1-3-7(2,15)6(31)32-5-10(20,21)8(16,17)4-9(18,19)11(22,23)12(24,25)13(26,27)14(28,29)30/h3-5H2,1-2H3
InChIKeyYRLODHJTUCUAPL-UHFFFAOYSA-N
MW516.22 g/mol
LogP6.43
Rot. Bonds10

About 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate

2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate (PubChem CID 58881419) has the molecular formula C14H12F16O2 and a molecular weight of 516.22 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
PubChem CID58881419
Molecular FormulaC14H12F16O2
Molecular Weight516.22 g/mol
Exact Mass516.06
IUPAC Name2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F16O2/c1-3-7(2,15)6(31)32-5-10(20,21)8(16,17)4-9(18,19)11(22,23)12(24,25)13(26,27)14(28,29)30/h3-5H2,1-2H3
InChIKeyYRLODHJTUCUAPL-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.22
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
CID 155658145
ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate
CID 132992605
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
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
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate?
The IUPAC name of 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate (CID 58881419) is 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate?
The canonical SMILES for 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate?
The InChIKey is YRLODHJTUCUAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F16O2/c1-3-7(2,15)6(31)32-5-10(20,21)8(16,17)4-9(18,19)11(22,23)12(24,25)13(26,27)14(28,29)30/h3-5H2,1-2H3.
What are the key properties of 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate?
2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate has a molecular weight of 516.22 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58881419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).