(2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane

C12H21F3N2 — CID 143085985

IUPAC(2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane
SMILESC=C(/C=C\C(=C/CN)C(F)(F)F)N(C)C.CC
InChIInChI=1S/C10H15F3N2.C2H6/c1-8(15(2)3)4-5-9(6-7-14)10(11,12)13;1-2/h4-6H,1,7,14H2,2-3H3;1-2H3/b5-4-,9-6+;
InChIKeyLLMDAUVGJVQYRQ-QKPHYRDRSA-N
MW250.31 g/mol
LogP3.09
Rot. Bonds4

About (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane

(2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane (PubChem CID 143085985) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane.

Molecular Properties

Compound Name(2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane
PubChem CID143085985
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name(2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane
SMILESC=C(/C=C\C(=C/CN)C(F)(F)F)N(C)C.CC
InChIInChI=1S/C10H15F3N2.C2H6/c1-8(15(2)3)4-5-9(6-7-14)10(11,12)13;1-2/h4-6H,1,7,14H2,2-3H3;1-2H3/b5-4-,9-6+;
InChIKeyLLMDAUVGJVQYRQ-QKPHYRDRSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane with MolForge

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Related Compounds

1-[(2Z,4Z,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-4-yl]piperazine
CID 88281887
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
CID 88998201
(3E,5Z)-N-methyl-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073825
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
N-ethyl-N,N'-dimethyl-N'-[5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 123968478
(2E,4Z,6E)-6-N-(2,2-difluoropropyl)-3-N-methylnona-2,4,6-triene-3,6-diamine
CID 130329197
(2Z,7E)-9,9,9-trifluoro-N,8-dimethylnona-2,5,7-trien-4-amine
CID 134365692
(Z)-1-N-propyl-1-N-[(2E,4E)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]but-1-ene-1,2-diamine
CID 139435664
[1,6-dimethyl-4-(trifluoromethyl)-2H-pyridin-3-yl]methanamine
CID 140313167
(3E,5E,7Z,9E)-5,8-dimethyl-4-(trifluoromethyl)-1,2-dihydroazecine;ethene
CID 141766510

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane?
The IUPAC name of (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane (CID 143085985) is (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane.
What is the SMILES notation for (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane?
The canonical SMILES for (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane is C=C(/C=C\C(=C/CN)C(F)(F)F)N(C)C.CC.
What is the InChIKey of (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane?
The InChIKey is LLMDAUVGJVQYRQ-QKPHYRDRSA-N. The full InChI is InChI=1S/C10H15F3N2.C2H6/c1-8(15(2)3)4-5-9(6-7-14)10(11,12)13;1-2/h4-6H,1,7,14H2,2-3H3;1-2H3/b5-4-,9-6+;.
What are the key properties of (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane?
(2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane has a molecular weight of 250.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-N,6-N-dimethyl-3-(trifluoromethyl)hepta-2,4,6-triene-1,6-diamine;ethane is sourced from PubChem (CID 143085985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).