2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide

C13H15F3N4O — CID 165404066

IUPAC2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
SMILESCN(C)C(=O)c1c(F)cc(/C(N)=C/C=C(N)N)c(F)c1F
InChIInChI=1S/C13H15F3N4O/c1-20(2)13(21)10-7(14)5-6(11(15)12(10)16)8(17)3-4-9(18)19/h3-5H,17-19H2,1-2H3/b8-3-
InChIKeyCKVPAZGNZJABCE-BAQGIRSFSA-N
MW300.28 g/mol
LogP0.86
Rot. Bonds3

About 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide

2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide (PubChem CID 165404066) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide.

Molecular Properties

Compound Name2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
PubChem CID165404066
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
SMILESCN(C)C(=O)c1c(F)cc(/C(N)=C/C=C(N)N)c(F)c1F
InChIInChI=1S/C13H15F3N4O/c1-20(2)13(21)10-7(14)5-6(11(15)12(10)16)8(17)3-4-9(18)19/h3-5H,17-19H2,1-2H3/b8-3-
InChIKeyCKVPAZGNZJABCE-BAQGIRSFSA-N
XLogP0.86
TPSA98.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
The IUPAC name of 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide (CID 165404066) is 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide.
What is the SMILES notation for 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
The canonical SMILES for 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide is CN(C)C(=O)c1c(F)cc(/C(N)=C/C=C(N)N)c(F)c1F.
What is the InChIKey of 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
The InChIKey is CKVPAZGNZJABCE-BAQGIRSFSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-20(2)13(21)10-7(14)5-6(11(15)12(10)16)8(17)3-4-9(18)19/h3-5H,17-19H2,1-2H3/b8-3-.
What are the key properties of 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide?
2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide has a molecular weight of 300.28 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide is sourced from PubChem (CID 165404066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).