7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid

C12H11F9O4 — CID 88898282

IUPAC7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid
SMILESC=C(C(=O)O)C(OC(=O)C(F)(F)F)C(C)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F9O4/c1-4(3-6(10(13,14)15)11(16,17)18)7(5(2)8(22)23)25-9(24)12(19,20)21/h4,6-7H,2-3H2,1H3,(H,22,23)
InChIKeyHATZDMLOAGOMIS-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.87
Rot. Bonds6

About 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid

7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid (PubChem CID 88898282) has the molecular formula C12H11F9O4 and a molecular weight of 390.20 g/mol. Its IUPAC name is 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid
PubChem CID88898282
Molecular FormulaC12H11F9O4
Molecular Weight390.20 g/mol
Exact Mass390.05
IUPAC Name7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid
SMILESC=C(C(=O)O)C(OC(=O)C(F)(F)F)C(C)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F9O4/c1-4(3-6(10(13,14)15)11(16,17)18)7(5(2)8(22)23)25-9(24)12(19,20)21/h4,6-7H,2-3H2,1H3,(H,22,23)
InChIKeyHATZDMLOAGOMIS-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid?
The IUPAC name of 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid (CID 88898282) is 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid.
What is the SMILES notation for 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid?
The canonical SMILES for 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid is C=C(C(=O)O)C(OC(=O)C(F)(F)F)C(C)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid?
The InChIKey is HATZDMLOAGOMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9O4/c1-4(3-6(10(13,14)15)11(16,17)18)7(5(2)8(22)23)25-9(24)12(19,20)21/h4,6-7H,2-3H2,1H3,(H,22,23).
What are the key properties of 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid?
7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid has a molecular weight of 390.20 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-4-methyl-2-methylidene-3-(2,2,2-trifluoroacetyl)oxy-6-(trifluoromethyl)heptanoic acid is sourced from PubChem (CID 88898282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).