(E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine

C21H42F3N3 — CID 162617546

IUPAC(E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine
SMILESCCC[C@H](C)[C@H](CCN)NC[C@@H](C)C/C(=C\CN(CC)CCC)C(F)(F)F
InChIInChI=1S/C21H42F3N3/c1-6-9-18(5)20(10-12-25)26-16-17(4)15-19(21(22,23)24)11-14-27(8-3)13-7-2/h11,17-18,20,26H,6-10,12-16,25H2,1-5H3/b19-11+/t17-,18-,20-/m0/s1
InChIKeyJSIQOBCHZBNWQO-XRFWGVQQSA-N
MW393.58 g/mol
LogP4.98
Rot. Bonds15

About (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine

(E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine (PubChem CID 162617546) has the molecular formula C21H42F3N3 and a molecular weight of 393.58 g/mol. Its IUPAC name is (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine.

Molecular Properties

Compound Name(E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine
PubChem CID162617546
Molecular FormulaC21H42F3N3
Molecular Weight393.58 g/mol
Exact Mass393.33
IUPAC Name(E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine
SMILESCCC[C@H](C)[C@H](CCN)NC[C@@H](C)C/C(=C\CN(CC)CCC)C(F)(F)F
InChIInChI=1S/C21H42F3N3/c1-6-9-18(5)20(10-12-25)26-16-17(4)15-19(21(22,23)24)11-14-27(8-3)13-7-2/h11,17-18,20,26H,6-10,12-16,25H2,1-5H3/b19-11+/t17-,18-,20-/m0/s1
InChIKeyJSIQOBCHZBNWQO-XRFWGVQQSA-N
XLogP4.98
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-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 (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine?
The IUPAC name of (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine (CID 162617546) is (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine.
What is the SMILES notation for (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine?
The canonical SMILES for (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine is CCC[C@H](C)[C@H](CCN)NC[C@@H](C)C/C(=C\CN(CC)CCC)C(F)(F)F.
What is the InChIKey of (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine?
The InChIKey is JSIQOBCHZBNWQO-XRFWGVQQSA-N. The full InChI is InChI=1S/C21H42F3N3/c1-6-9-18(5)20(10-12-25)26-16-17(4)15-19(21(22,23)24)11-14-27(8-3)13-7-2/h11,17-18,20,26H,6-10,12-16,25H2,1-5H3/b19-11+/t17-,18-,20-/m0/s1.
What are the key properties of (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine?
(E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine has a molecular weight of 393.58 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-N'-[(3S,4S)-1-amino-4-methylheptan-3-yl]-N-ethyl-5-methyl-N-propyl-3-(trifluoromethyl)hex-2-ene-1,6-diamine is sourced from PubChem (CID 162617546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).