(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine

C16H27F3N2O — CID 138465980

IUPAC(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine
SMILESC=C/C=C(\C)N(CC/C=C\CNCC(F)(F)F)CCOCC
InChIInChI=1S/C16H27F3N2O/c1-4-9-15(3)21(12-13-22-5-2)11-8-6-7-10-20-14-16(17,18)19/h4,6-7,9,20H,1,5,8,10-14H2,2-3H3/b7-6-,15-9+
InChIKeyMKFRPSPATSBQFT-KWMXLAOOSA-N
MW320.40 g/mol
LogP3.51
Rot. Bonds12

About (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine

(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine (PubChem CID 138465980) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine.

Molecular Properties

Compound Name(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine
PubChem CID138465980
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine
SMILESC=C/C=C(\C)N(CC/C=C\CNCC(F)(F)F)CCOCC
InChIInChI=1S/C16H27F3N2O/c1-4-9-15(3)21(12-13-22-5-2)11-8-6-7-10-20-14-16(17,18)19/h4,6-7,9,20H,1,5,8,10-14H2,2-3H3/b7-6-,15-9+
InChIKeyMKFRPSPATSBQFT-KWMXLAOOSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine?
The IUPAC name of (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine (CID 138465980) is (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine.
What is the SMILES notation for (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine?
The canonical SMILES for (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine is C=C/C=C(\C)N(CC/C=C\CNCC(F)(F)F)CCOCC.
What is the InChIKey of (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine?
The InChIKey is MKFRPSPATSBQFT-KWMXLAOOSA-N. The full InChI is InChI=1S/C16H27F3N2O/c1-4-9-15(3)21(12-13-22-5-2)11-8-6-7-10-20-14-16(17,18)19/h4,6-7,9,20H,1,5,8,10-14H2,2-3H3/b7-6-,15-9+.
What are the key properties of (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine?
(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine has a molecular weight of 320.40 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine is sourced from PubChem (CID 138465980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).