1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate

C9H12F6O2 — CID 129082618

IUPAC1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H12F6O2/c1-4-5(2)6(16)17-9(14,15)8(12,13)7(3,10)11/h5H,4H2,1-3H3
InChIKeyBTJFXBPAOJPABQ-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.46
Rot. Bonds5

About 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate

1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate (PubChem CID 129082618) has the molecular formula C9H12F6O2 and a molecular weight of 266.18 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
PubChem CID129082618
Molecular FormulaC9H12F6O2
Molecular Weight266.18 g/mol
Exact Mass266.07
IUPAC Name1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H12F6O2/c1-4-5(2)6(16)17-9(14,15)8(12,13)7(3,10)11/h5H,4H2,1-3H3
InChIKeyBTJFXBPAOJPABQ-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.46
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 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate (CID 129082618) is 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate is CCC(C)C(=O)OC(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate?
The InChIKey is BTJFXBPAOJPABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O2/c1-4-5(2)6(16)17-9(14,15)8(12,13)7(3,10)11/h5H,4H2,1-3H3.
What are the key properties of 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate?
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate has a molecular weight of 266.18 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate is sourced from PubChem (CID 129082618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).