1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine

C24H41F3N2 — CID 143036773

IUPAC1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine
SMILESC=C(/C=C\C=C(/C)C(CN(C)CC(CC)N(C)C)C1(C)CCCCC1)C(F)(F)F
InChIInChI=1S/C24H41F3N2/c1-8-21(28(5)6)17-29(7)18-22(23(4)15-10-9-11-16-23)19(2)13-12-14-20(3)24(25,26)27/h12-14,21-22H,3,8-11,15-18H2,1-2,4-7H3/b14-12-,19-13+
InChIKeyOCWDTUODRBWDNN-WROMKANLSA-N
MW414.60 g/mol
LogP6.47
Rot. Bonds10

About 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine

1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine (PubChem CID 143036773) has the molecular formula C24H41F3N2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine
PubChem CID143036773
Molecular FormulaC24H41F3N2
Molecular Weight414.60 g/mol
Exact Mass414.32
IUPAC Name1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine
SMILESC=C(/C=C\C=C(/C)C(CN(C)CC(CC)N(C)C)C1(C)CCCCC1)C(F)(F)F
InChIInChI=1S/C24H41F3N2/c1-8-21(28(5)6)17-29(7)18-22(23(4)15-10-9-11-16-23)19(2)13-12-14-20(3)24(25,26)27/h12-14,21-22H,3,8-11,15-18H2,1-2,4-7H3/b14-12-,19-13+
InChIKeyOCWDTUODRBWDNN-WROMKANLSA-N
XLogP6.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine?
The IUPAC name of 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine (CID 143036773) is 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine.
What is the SMILES notation for 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine?
The canonical SMILES for 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine is C=C(/C=C\C=C(/C)C(CN(C)CC(CC)N(C)C)C1(C)CCCCC1)C(F)(F)F.
What is the InChIKey of 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine?
The InChIKey is OCWDTUODRBWDNN-WROMKANLSA-N. The full InChI is InChI=1S/C24H41F3N2/c1-8-21(28(5)6)17-29(7)18-22(23(4)15-10-9-11-16-23)19(2)13-12-14-20(3)24(25,26)27/h12-14,21-22H,3,8-11,15-18H2,1-2,4-7H3/b14-12-,19-13+.
What are the key properties of 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine?
1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine has a molecular weight of 414.60 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine is sourced from PubChem (CID 143036773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).