1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine

C12H19F3N2 — CID 162586583

IUPAC1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine
SMILESC=C(/C=C\C)N(C)C(=C)CCN(C)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-6-7-10(2)17(5)11(3)8-9-16(4)12(13,14)15/h6-7H,2-3,8-9H2,1,4-5H3/b7-6-
InChIKeySXEVKHLNCPUFDP-SREVYHEPSA-N
MW248.29 g/mol
LogP3.36
Rot. Bonds6

About 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine

1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine (PubChem CID 162586583) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine
PubChem CID162586583
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine
SMILESC=C(/C=C\C)N(C)C(=C)CCN(C)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-6-7-10(2)17(5)11(3)8-9-16(4)12(13,14)15/h6-7H,2-3,8-9H2,1,4-5H3/b7-6-
InChIKeySXEVKHLNCPUFDP-SREVYHEPSA-N
XLogP3.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine (CID 162586583) is 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine is C=C(/C=C\C)N(C)C(=C)CCN(C)C(F)(F)F.
What is the InChIKey of 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine?
The InChIKey is SXEVKHLNCPUFDP-SREVYHEPSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-6-7-10(2)17(5)11(3)8-9-16(4)12(13,14)15/h6-7H,2-3,8-9H2,1,4-5H3/b7-6-.
What are the key properties of 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine?
1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine has a molecular weight of 248.29 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-3-N-[(3Z)-penta-1,3-dien-2-yl]-1-N-(trifluoromethyl)but-3-ene-1,3-diamine is sourced from PubChem (CID 162586583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).