2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate

C12H20F4O2 — CID 91693206

IUPAC2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C12H20F4O2/c1-8(6-11(2,3)4)5-9(17)18-7-12(15,16)10(13)14/h8,10H,5-7H2,1-4H3
InChIKeyNSRCNLBPDSLHSI-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.89
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate

2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate (PubChem CID 91693206) has the molecular formula C12H20F4O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate
PubChem CID91693206
Molecular FormulaC12H20F4O2
Molecular Weight272.28 g/mol
Exact Mass272.14
IUPAC Name2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C12H20F4O2/c1-8(6-11(2,3)4)5-9(17)18-7-12(15,16)10(13)14/h8,10H,5-7H2,1-4H3
InChIKeyNSRCNLBPDSLHSI-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate (CID 91693206) is 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate is CC(CC(=O)OCC(F)(F)C(F)F)CC(C)(C)C.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate?
The InChIKey is NSRCNLBPDSLHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F4O2/c1-8(6-11(2,3)4)5-9(17)18-7-12(15,16)10(13)14/h8,10H,5-7H2,1-4H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate?
2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate has a molecular weight of 272.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).