(3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine

C13H22F3N — CID 146267030

IUPAC(3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine
SMILESC=C[C@H](C/C(=C/CC)CC)N(C)CC(F)(F)F
InChIInChI=1S/C13H22F3N/c1-5-8-11(6-2)9-12(7-3)17(4)10-13(14,15)16/h7-8,12H,3,5-6,9-10H2,1-2,4H3/b11-8+/t12-/m1/s1
InChIKeyCVYFCEJXCYPUHT-JATZPVMKSA-N
MW249.32 g/mol
LogP4.17
Rot. Bonds7

About (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine

(3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine (PubChem CID 146267030) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine.

Molecular Properties

Compound Name(3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine
PubChem CID146267030
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name(3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine
SMILESC=C[C@H](C/C(=C/CC)CC)N(C)CC(F)(F)F
InChIInChI=1S/C13H22F3N/c1-5-8-11(6-2)9-12(7-3)17(4)10-13(14,15)16/h7-8,12H,3,5-6,9-10H2,1-2,4H3/b11-8+/t12-/m1/s1
InChIKeyCVYFCEJXCYPUHT-JATZPVMKSA-N
XLogP4.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine 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 (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine?
The IUPAC name of (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine (CID 146267030) is (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine.
What is the SMILES notation for (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine?
The canonical SMILES for (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine is C=C[C@H](C/C(=C/CC)CC)N(C)CC(F)(F)F.
What is the InChIKey of (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine?
The InChIKey is CVYFCEJXCYPUHT-JATZPVMKSA-N. The full InChI is InChI=1S/C13H22F3N/c1-5-8-11(6-2)9-12(7-3)17(4)10-13(14,15)16/h7-8,12H,3,5-6,9-10H2,1-2,4H3/b11-8+/t12-/m1/s1.
What are the key properties of (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine?
(3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine has a molecular weight of 249.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E)-5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)octa-1,5-dien-3-amine is sourced from PubChem (CID 146267030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).