N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane

C25H41F3N2 — CID 143242533

IUPACN',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane
SMILESCC.CC/C=C(\C/C=C\CC(F)(F)F)C1=CCC=C(CNCCN(CC)CC)C=C1
InChIInChI=1S/C23H35F3N2.C2H6/c1-4-10-21(12-7-8-16-23(24,25)26)22-13-9-11-20(14-15-22)19-27-17-18-28(5-2)6-3;1-2/h7-8,10-11,13-15,27H,4-6,9,12,16-19H2,1-3H3;1-2H3/b8-7-,21-10+;
InChIKeyKPPVITMELKEDPP-KSPPAQBZSA-N
MW426.61 g/mol
LogP6.99
Rot. Bonds12

About N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane

N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane (PubChem CID 143242533) has the molecular formula C25H41F3N2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane
PubChem CID143242533
Molecular FormulaC25H41F3N2
Molecular Weight426.61 g/mol
Exact Mass426.32
IUPAC NameN',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane
SMILESCC.CC/C=C(\C/C=C\CC(F)(F)F)C1=CCC=C(CNCCN(CC)CC)C=C1
InChIInChI=1S/C23H35F3N2.C2H6/c1-4-10-21(12-7-8-16-23(24,25)26)22-13-9-11-20(14-15-22)19-27-17-18-28(5-2)6-3;1-2/h7-8,10-11,13-15,27H,4-6,9,12,16-19H2,1-3H3;1-2H3/b8-7-,21-10+;
InChIKeyKPPVITMELKEDPP-KSPPAQBZSA-N
XLogP6.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3,7-Dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine
CID 123832271
(Z,4E)-4-[(E)-dec-3-enylidene]-N-[(2E)-2-ethenylpenta-2,4-dienyl]-N'-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trienyl]pent-2-ene-1,5-diamine
CID 126659142
butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
CID 143043422
1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine
CID 143127924
1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine
CID 143127950
N',N'-diethyl-N-[(3Z,5E,6E,7Z)-10,10,10-trifluoro-5-prop-2-enylidene-6-propylidenedeca-3,7-dienyl]ethane-1,2-diamine;ethane
CID 143241849
ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine
CID 143242558
ethane;(Z)-4-ethenyl-5,5-difluoro-N-methyl-3-[(Z)-prop-1-enyl]hept-3-en-2-amine
CID 143346786
Ethane;1-[[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methyl]piperazine
CID 144657307
N-methyl-2-piperidin-1-yl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine
CID 164156924
(2E,6E,8Z)-N-(2,2-dimethylpropyl)-6-ethenyl-7-(trifluoromethyl)deca-2,6,8-trien-1-amine
CID 166911053
N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine
CID 170408620

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane?
The IUPAC name of N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane (CID 143242533) is N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane.
What is the SMILES notation for N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane?
The canonical SMILES for N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane is CC.CC/C=C(\C/C=C\CC(F)(F)F)C1=CCC=C(CNCCN(CC)CC)C=C1.
What is the InChIKey of N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane?
The InChIKey is KPPVITMELKEDPP-KSPPAQBZSA-N. The full InChI is InChI=1S/C23H35F3N2.C2H6/c1-4-10-21(12-7-8-16-23(24,25)26)22-13-9-11-20(14-15-22)19-27-17-18-28(5-2)6-3;1-2/h7-8,10-11,13-15,27H,4-6,9,12,16-19H2,1-3H3;1-2H3/b8-7-,21-10+;.
What are the key properties of N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane?
N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane has a molecular weight of 426.61 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane is sourced from PubChem (CID 143242533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).