4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate

C11H13F6O4- — CID 164746835

IUPAC4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate
SMILESCCCCCC(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O4/c1-2-3-4-5-8(20)21-9(6-7(18)19,10(12,13)14)11(15,16)17/h2-6H2,1H3,(H,18,19)/p-1
InChIKeyZCPYRFRCGBJLDC-UHFFFAOYSA-M
MW323.21 g/mol
LogP2.11
Rot. Bonds7

About 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate

4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate (PubChem CID 164746835) has the molecular formula C11H13F6O4- and a molecular weight of 323.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate
PubChem CID164746835
Molecular FormulaC11H13F6O4-
Molecular Weight323.21 g/mol
Exact Mass323.07
IUPAC Name4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate
SMILESCCCCCC(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O4/c1-2-3-4-5-8(20)21-9(6-7(18)19,10(12,13)14)11(15,16)17/h2-6H2,1H3,(H,18,19)/p-1
InChIKeyZCPYRFRCGBJLDC-UHFFFAOYSA-M
XLogP2.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate?
The IUPAC name of 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate (CID 164746835) is 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate is CCCCCC(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate?
The InChIKey is ZCPYRFRCGBJLDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F6O4/c1-2-3-4-5-8(20)21-9(6-7(18)19,10(12,13)14)11(15,16)17/h2-6H2,1H3,(H,18,19)/p-1.
What are the key properties of 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate?
4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate has a molecular weight of 323.21 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hexanoyloxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 164746835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).