1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine

C20H35F3N2O — CID 142906932

IUPAC1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine
SMILESC=C/C=C(CN(CCOC(C)C)C(C)CCNCC)\C(=C/C)C(F)(F)F
InChIInChI=1S/C20H35F3N2O/c1-7-10-18(19(8-2)20(21,22)23)15-25(13-14-26-16(4)5)17(6)11-12-24-9-3/h7-8,10,16-17,24H,1,9,11-15H2,2-6H3/b18-10-,19-8+
InChIKeyHCLWVFFXSTVDLF-VEOZXTEKSA-N
MW376.51 g/mol
LogP4.72
Rot. Bonds13

About 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine

1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine (PubChem CID 142906932) has the molecular formula C20H35F3N2O and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine
PubChem CID142906932
Molecular FormulaC20H35F3N2O
Molecular Weight376.51 g/mol
Exact Mass376.27
IUPAC Name1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine
SMILESC=C/C=C(CN(CCOC(C)C)C(C)CCNCC)\C(=C/C)C(F)(F)F
InChIInChI=1S/C20H35F3N2O/c1-7-10-18(19(8-2)20(21,22)23)15-25(13-14-26-16(4)5)17(6)11-12-24-9-3/h7-8,10,16-17,24H,1,9,11-15H2,2-6H3/b18-10-,19-8+
InChIKeyHCLWVFFXSTVDLF-VEOZXTEKSA-N
XLogP4.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine
CID 163681568
2-ethoxy-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
CID 114489675
(3Z)-6-N-(2-ethoxyethyl)-5-methylidene-6-N-[(2E)-penta-2,4-dien-2-yl]-2-N-(2,2,2-trifluoroethyl)hepta-1,3,6-triene-2,6-diamine
CID 162572553

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine (CID 142906932) is 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine is C=C/C=C(CN(CCOC(C)C)C(C)CCNCC)\C(=C/C)C(F)(F)F.
What is the InChIKey of 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine?
The InChIKey is HCLWVFFXSTVDLF-VEOZXTEKSA-N. The full InChI is InChI=1S/C20H35F3N2O/c1-7-10-18(19(8-2)20(21,22)23)15-25(13-14-26-16(4)5)17(6)11-12-24-9-3/h7-8,10,16-17,24H,1,9,11-15H2,2-6H3/b18-10-,19-8+.
What are the key properties of 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine?
1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine has a molecular weight of 376.51 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine is sourced from PubChem (CID 142906932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).