butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine

C19H35F3N2 — CID 143043422

IUPACbutane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
SMILESC/C=C(\C=C/C(=C\C)C(F)(F)F)N(CC)CCNCC.CCCC
InChIInChI=1S/C15H25F3N2.C4H10/c1-5-13(15(16,17)18)9-10-14(6-2)20(8-4)12-11-19-7-3;1-3-4-2/h5-6,9-10,19H,7-8,11-12H2,1-4H3;3-4H2,1-2H3/b10-9-,13-5+,14-6+;
InChIKeyWVZOCSJQOWQZEQ-APLXGMJCSA-N
MW348.50 g/mol
LogP5.69
Rot. Bonds9

About butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine

butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine (PubChem CID 143043422) has the molecular formula C19H35F3N2 and a molecular weight of 348.50 g/mol. Its IUPAC name is butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound Namebutane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
PubChem CID143043422
Molecular FormulaC19H35F3N2
Molecular Weight348.50 g/mol
Exact Mass348.28
IUPAC Namebutane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
SMILESC/C=C(\C=C/C(=C\C)C(F)(F)F)N(CC)CCNCC.CCCC
InChIInChI=1S/C15H25F3N2.C4H10/c1-5-13(15(16,17)18)9-10-14(6-2)20(8-4)12-11-19-7-3;1-3-4-2/h5-6,9-10,19H,7-8,11-12H2,1-4H3;3-4H2,1-2H3/b10-9-,13-5+,14-6+;
InChIKeyWVZOCSJQOWQZEQ-APLXGMJCSA-N
XLogP5.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine?
The IUPAC name of butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine (CID 143043422) is butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine.
What is the SMILES notation for butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine?
The canonical SMILES for butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine is C/C=C(\C=C/C(=C\C)C(F)(F)F)N(CC)CCNCC.CCCC.
What is the InChIKey of butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine?
The InChIKey is WVZOCSJQOWQZEQ-APLXGMJCSA-N. The full InChI is InChI=1S/C15H25F3N2.C4H10/c1-5-13(15(16,17)18)9-10-14(6-2)20(8-4)12-11-19-7-3;1-3-4-2/h5-6,9-10,19H,7-8,11-12H2,1-4H3;3-4H2,1-2H3/b10-9-,13-5+,14-6+;.
What are the key properties of butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine?
butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine has a molecular weight of 348.50 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 143043422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).