2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate

C9H13F5O2 — CID 59693462

IUPAC2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-4-7(2,3)6(15)16-5-8(10,11)9(12,13)14/h4-5H2,1-3H3
InChIKeyNXDGZQQPJCEUQU-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.16
Rot. Bonds4

About 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate

2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate (PubChem CID 59693462) has the molecular formula C9H13F5O2 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
PubChem CID59693462
Molecular FormulaC9H13F5O2
Molecular Weight248.19 g/mol
Exact Mass248.08
IUPAC Name2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-4-7(2,3)6(15)16-5-8(10,11)9(12,13)14/h4-5H2,1-3H3
InChIKeyNXDGZQQPJCEUQU-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
2,2,3,3,3-pentafluoropropyl 2,2,2-trifluoroacetate
CID 23155340
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
[2-methyl-2-(2,2,2-trifluoroethylamino)propyl] 2,2-dimethylbutanoate
CID 121308748
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate
CID 122663945
(2-methyl-2-trimethylsilylpropyl) 2,2-dimethylbutanoate
CID 59893089
1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
CID 91692971
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate (CID 59693462) is 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate?
The InChIKey is NXDGZQQPJCEUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5O2/c1-4-7(2,3)6(15)16-5-8(10,11)9(12,13)14/h4-5H2,1-3H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate?
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate has a molecular weight of 248.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59693462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).