(Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine

C13H21F2N3 — CID 145351431

IUPAC(Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine
SMILESC=C/C(=C\C(=C)N(C)/C=C(/CN)N(C)C)C(F)F
InChIInChI=1S/C13H21F2N3/c1-6-11(13(14)15)7-10(2)18(5)9-12(8-16)17(3)4/h6-7,9,13H,1-2,8,16H2,3-5H3/b11-7+,12-9-
InChIKeyVMNJTAFAMRAMNR-WSWPAOCJSA-N
MW257.33 g/mol
LogP2.17
Rot. Bonds7

About (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine

(Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine (PubChem CID 145351431) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine.

Molecular Properties

Compound Name(Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine
PubChem CID145351431
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine
SMILESC=C/C(=C\C(=C)N(C)/C=C(/CN)N(C)C)C(F)F
InChIInChI=1S/C13H21F2N3/c1-6-11(13(14)15)7-10(2)18(5)9-12(8-16)17(3)4/h6-7,9,13H,1-2,8,16H2,3-5H3/b11-7+,12-9-
InChIKeyVMNJTAFAMRAMNR-WSWPAOCJSA-N
XLogP2.17
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine?
The IUPAC name of (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine (CID 145351431) is (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine.
What is the SMILES notation for (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine?
The canonical SMILES for (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine is C=C/C(=C\C(=C)N(C)/C=C(/CN)N(C)C)C(F)F.
What is the InChIKey of (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine?
The InChIKey is VMNJTAFAMRAMNR-WSWPAOCJSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-6-11(13(14)15)7-10(2)18(5)9-12(8-16)17(3)4/h6-7,9,13H,1-2,8,16H2,3-5H3/b11-7+,12-9-.
What are the key properties of (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine?
(Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine has a molecular weight of 257.33 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[(3E)-4-(difluoromethyl)hexa-1,3,5-trien-2-yl]-1-N,2-N,2-N-trimethylprop-1-ene-1,2,3-triamine is sourced from PubChem (CID 145351431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).