(2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one

C13H18F3NO — CID 167118955

IUPAC(2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one
SMILESC/C=C(\C=C(\C)N(C)C)C(=O)/C=C/CC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-5-11(9-10(2)17(3)4)12(18)7-6-8-13(14,15)16/h5-7,9H,8H2,1-4H3/b7-6+,10-9-,11-5+
InChIKeyXEHAOKZLHOJEQB-LTHWCZBPSA-N
MW261.29 g/mol
LogP3.48
Rot. Bonds5

About (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one

(2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one (PubChem CID 167118955) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one.

Molecular Properties

Compound Name(2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one
PubChem CID167118955
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name(2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one
SMILESC/C=C(\C=C(\C)N(C)C)C(=O)/C=C/CC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-5-11(9-10(2)17(3)4)12(18)7-6-8-13(14,15)16/h5-7,9H,8H2,1-4H3/b7-6+,10-9-,11-5+
InChIKeyXEHAOKZLHOJEQB-LTHWCZBPSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one?
The IUPAC name of (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one (CID 167118955) is (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one.
What is the SMILES notation for (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one?
The canonical SMILES for (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one is C/C=C(\C=C(\C)N(C)C)C(=O)/C=C/CC(F)(F)F.
What is the InChIKey of (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one?
The InChIKey is XEHAOKZLHOJEQB-LTHWCZBPSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-5-11(9-10(2)17(3)4)12(18)7-6-8-13(14,15)16/h5-7,9H,8H2,1-4H3/b7-6+,10-9-,11-5+.
What are the key properties of (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one?
(2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one has a molecular weight of 261.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-2-(dimethylamino)-4-ethylidene-9,9,9-trifluoronona-2,6-dien-5-one is sourced from PubChem (CID 167118955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).