(E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine

C9H17F3N2O — CID 146537669

IUPAC(E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine
SMILESC/C(=C\CC(N)OCC(F)(F)F)C(C)N
InChIInChI=1S/C9H17F3N2O/c1-6(7(2)13)3-4-8(14)15-5-9(10,11)12/h3,7-8H,4-5,13-14H2,1-2H3/b6-3+
InChIKeyRWPXADPIWAQZMI-ZZXKWVIFSA-N
MW226.24 g/mol
LogP1.53
Rot. Bonds5

About (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine

(E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine (PubChem CID 146537669) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine.

Molecular Properties

Compound Name(E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine
PubChem CID146537669
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name(E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine
SMILESC/C(=C\CC(N)OCC(F)(F)F)C(C)N
InChIInChI=1S/C9H17F3N2O/c1-6(7(2)13)3-4-8(14)15-5-9(10,11)12/h3,7-8H,4-5,13-14H2,1-2H3/b6-3+
InChIKeyRWPXADPIWAQZMI-ZZXKWVIFSA-N
XLogP1.53
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine?
The IUPAC name of (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine (CID 146537669) is (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine.
What is the SMILES notation for (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine?
The canonical SMILES for (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine is C/C(=C\CC(N)OCC(F)(F)F)C(C)N.
What is the InChIKey of (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine?
The InChIKey is RWPXADPIWAQZMI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-6(7(2)13)3-4-8(14)15-5-9(10,11)12/h3,7-8H,4-5,13-14H2,1-2H3/b6-3+.
What are the key properties of (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine?
(E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine has a molecular weight of 226.24 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine is sourced from PubChem (CID 146537669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).