1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one

C16H20F6O3 — CID 57121288

IUPAC1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one
SMILESCCCCC(=COC=C(CCCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F6O3/c1-3-5-7-11(13(23)15(17,18)19)9-25-10-12(8-6-4-2)14(24)16(20,21)22/h9-10H,3-8H2,1-2H3
InChIKeyLNDKQZMOHDHTFV-UHFFFAOYSA-N
MW374.32 g/mol
LogP5.41
Rot. Bonds10

About 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one

1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one (PubChem CID 57121288) has the molecular formula C16H20F6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one
PubChem CID57121288
Molecular FormulaC16H20F6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC Name1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one
SMILESCCCCC(=COC=C(CCCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F6O3/c1-3-5-7-11(13(23)15(17,18)19)9-25-10-12(8-6-4-2)14(24)16(20,21)22/h9-10H,3-8H2,1-2H3
InChIKeyLNDKQZMOHDHTFV-UHFFFAOYSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.32
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one (CID 57121288) is 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one is CCCCC(=COC=C(CCCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one?
The InChIKey is LNDKQZMOHDHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O3/c1-3-5-7-11(13(23)15(17,18)19)9-25-10-12(8-6-4-2)14(24)16(20,21)22/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one?
1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one has a molecular weight of 374.32 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one is sourced from PubChem (CID 57121288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).