(2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane

C11H17ClF3N — CID 142143157

IUPAC(2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane
SMILESC=C(Cl)/C(=C\C(=C/C)NC)C(F)(F)F.CC
InChIInChI=1S/C9H11ClF3N.C2H6/c1-4-7(14-3)5-8(6(2)10)9(11,12)13;1-2/h4-5,14H,2H2,1,3H3;1-2H3/b7-4-,8-5+;
InChIKeyLJVXQMSARHLOAO-QMKOBIDDSA-N
MW255.71 g/mol
LogP4.38
Rot. Bonds3

About (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane

(2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane (PubChem CID 142143157) has the molecular formula C11H17ClF3N and a molecular weight of 255.71 g/mol. Its IUPAC name is (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane.

Molecular Properties

Compound Name(2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane
PubChem CID142143157
Molecular FormulaC11H17ClF3N
Molecular Weight255.71 g/mol
Exact Mass255.10
IUPAC Name(2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane
SMILESC=C(Cl)/C(=C\C(=C/C)NC)C(F)(F)F.CC
InChIInChI=1S/C9H11ClF3N.C2H6/c1-4-7(14-3)5-8(6(2)10)9(11,12)13;1-2/h4-5,14H,2H2,1,3H3;1-2H3/b7-4-,8-5+;
InChIKeyLJVXQMSARHLOAO-QMKOBIDDSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane 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 (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane?
The IUPAC name of (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane (CID 142143157) is (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane.
What is the SMILES notation for (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane?
The canonical SMILES for (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane is C=C(Cl)/C(=C\C(=C/C)NC)C(F)(F)F.CC.
What is the InChIKey of (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane?
The InChIKey is LJVXQMSARHLOAO-QMKOBIDDSA-N. The full InChI is InChI=1S/C9H11ClF3N.C2H6/c1-4-7(14-3)5-8(6(2)10)9(11,12)13;1-2/h4-5,14H,2H2,1,3H3;1-2H3/b7-4-,8-5+;.
What are the key properties of (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane?
(2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane has a molecular weight of 255.71 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-chloro-N-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-amine;ethane is sourced from PubChem (CID 142143157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).