[1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate

C12H13F3N4O4 — CID 175229079

IUPAC[1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=CC=C(C#N)C(OC(=O)C(F)(F)F)C(N)=O)C(N)=O
InChIInChI=1S/C12H13F3N4O4/c1-19(2)7(9(17)20)4-3-6(5-16)8(10(18)21)23-11(22)12(13,14)15/h3-4,8H,1-2H3,(H2,17,20)(H2,18,21)
InChIKeyCUGTURZAOIWZAR-UHFFFAOYSA-N
MW334.25 g/mol
LogP-0.67
Rot. Bonds6

About [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate

[1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate (PubChem CID 175229079) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate
PubChem CID175229079
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name[1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=CC=C(C#N)C(OC(=O)C(F)(F)F)C(N)=O)C(N)=O
InChIInChI=1S/C12H13F3N4O4/c1-19(2)7(9(17)20)4-3-6(5-16)8(10(18)21)23-11(22)12(13,14)15/h3-4,8H,1-2H3,(H2,17,20)(H2,18,21)
InChIKeyCUGTURZAOIWZAR-UHFFFAOYSA-N
XLogP-0.67
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate (CID 175229079) is [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate is CN(C)C(=CC=C(C#N)C(OC(=O)C(F)(F)F)C(N)=O)C(N)=O.
What is the InChIKey of [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is CUGTURZAOIWZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c1-19(2)7(9(17)20)4-3-6(5-16)8(10(18)21)23-11(22)12(13,14)15/h3-4,8H,1-2H3,(H2,17,20)(H2,18,21).
What are the key properties of [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate?
[1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 334.25 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175229079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).