N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine

C17H29F3N2 — CID 138564568

IUPACN',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine
SMILESC=C(/C=C(C)\C=C/CCN(C)CCN(CC)CC)C(F)(F)F
InChIInChI=1S/C17H29F3N2/c1-6-22(7-2)13-12-21(5)11-9-8-10-15(3)14-16(4)17(18,19)20/h8,10,14H,4,6-7,9,11-13H2,1-3,5H3/b10-8-,15-14-
InChIKeyUSNLXQDNOFIMRH-VRFDNOBASA-N
MW318.43 g/mol
LogP4.27
Rot. Bonds10

About N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine

N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine (PubChem CID 138564568) has the molecular formula C17H29F3N2 and a molecular weight of 318.43 g/mol. Its IUPAC name is N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine
PubChem CID138564568
Molecular FormulaC17H29F3N2
Molecular Weight318.43 g/mol
Exact Mass318.23
IUPAC NameN',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine
SMILESC=C(/C=C(C)\C=C/CCN(C)CCN(CC)CC)C(F)(F)F
InChIInChI=1S/C17H29F3N2/c1-6-22(7-2)13-12-21(5)11-9-8-10-15(3)14-16(4)17(18,19)20/h8,10,14H,4,6-7,9,11-13H2,1-3,5H3/b10-8-,15-14-
InChIKeyUSNLXQDNOFIMRH-VRFDNOBASA-N
XLogP4.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-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 N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine (CID 138564568) is N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine is C=C(/C=C(C)\C=C/CCN(C)CCN(CC)CC)C(F)(F)F.
What is the InChIKey of N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine?
The InChIKey is USNLXQDNOFIMRH-VRFDNOBASA-N. The full InChI is InChI=1S/C17H29F3N2/c1-6-22(7-2)13-12-21(5)11-9-8-10-15(3)14-16(4)17(18,19)20/h8,10,14H,4,6-7,9,11-13H2,1-3,5H3/b10-8-,15-14-.
What are the key properties of N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine?
N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine has a molecular weight of 318.43 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-methyl-N-[(3Z,5Z)-5-methyl-7-(trifluoromethyl)octa-3,5,7-trienyl]ethane-1,2-diamine is sourced from PubChem (CID 138564568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).