(3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one

C11H12F6O2 — CID 89105402

IUPAC(3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one
SMILESC=C(/C(=C/OCC(C)C)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2/c1-6(2)4-19-5-8(7(3)10(12,13)14)9(18)11(15,16)17/h5-6H,3-4H2,1-2H3/b8-5-
InChIKeyDIFVPKHKLWPTRK-YVMONPNESA-N
MW290.20 g/mol
LogP3.79
Rot. Bonds5

About (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one

(3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one (PubChem CID 89105402) has the molecular formula C11H12F6O2 and a molecular weight of 290.20 g/mol. Its IUPAC name is (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one.

Molecular Properties

Compound Name(3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one
PubChem CID89105402
Molecular FormulaC11H12F6O2
Molecular Weight290.20 g/mol
Exact Mass290.07
IUPAC Name(3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one
SMILESC=C(/C(=C/OCC(C)C)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2/c1-6(2)4-19-5-8(7(3)10(12,13)14)9(18)11(15,16)17/h5-6H,3-4H2,1-2H3/b8-5-
InChIKeyDIFVPKHKLWPTRK-YVMONPNESA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one?
The IUPAC name of (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one (CID 89105402) is (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one.
What is the SMILES notation for (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one?
The canonical SMILES for (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one is C=C(/C(=C/OCC(C)C)C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one?
The InChIKey is DIFVPKHKLWPTRK-YVMONPNESA-N. The full InChI is InChI=1S/C11H12F6O2/c1-6(2)4-19-5-8(7(3)10(12,13)14)9(18)11(15,16)17/h5-6H,3-4H2,1-2H3/b8-5-.
What are the key properties of (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one?
(3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one has a molecular weight of 290.20 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one is sourced from PubChem (CID 89105402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).