(3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine

C20H28F3NO — CID 166907514

IUPAC(3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine
SMILESC=C/C(C(=CC(=CCC)C(F)(F)F)C(=C)N)=C(/OC)C(=CCC)CC
InChIInChI=1S/C20H28F3NO/c1-7-11-15(9-3)19(25-6)17(10-4)18(14(5)24)13-16(12-8-2)20(21,22)23/h10-13H,4-5,7-9,24H2,1-3,6H3/b15-11?,16-12?,18-13+,19-17-
InChIKeyLETSIIARQUYTMQ-ZNDVLEFZSA-N
MW355.44 g/mol
LogP6.12
Rot. Bonds9

About (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine

(3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine (PubChem CID 166907514) has the molecular formula C20H28F3NO and a molecular weight of 355.44 g/mol. Its IUPAC name is (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine
PubChem CID166907514
Molecular FormulaC20H28F3NO
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name(3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine
SMILESC=C/C(C(=CC(=CCC)C(F)(F)F)C(=C)N)=C(/OC)C(=CCC)CC
InChIInChI=1S/C20H28F3NO/c1-7-11-15(9-3)19(25-6)17(10-4)18(14(5)24)13-16(12-8-2)20(21,22)23/h10-13H,4-5,7-9,24H2,1-3,6H3/b15-11?,16-12?,18-13+,19-17-
InChIKeyLETSIIARQUYTMQ-ZNDVLEFZSA-N
XLogP6.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(Difluoromethoxy)-6-methylcyclohepta-1,3,5-trien-1-amine
CID 135190298
(4E,6E)-8-methoxy-3-methyl-7-(trifluoromethyl)nona-4,6,8-trien-4-amine
CID 138527451
(2E,4Z,6Z)-6-(trifluoromethoxy)deca-2,4,6-trien-2-amine
CID 178040888
CID 178791580
CID 178791580

Frequently Asked Questions

What is the IUPAC name of (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine?
The IUPAC name of (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine (CID 166907514) is (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine.
What is the SMILES notation for (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine?
The canonical SMILES for (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine is C=C/C(C(=CC(=CCC)C(F)(F)F)C(=C)N)=C(/OC)C(=CCC)CC.
What is the InChIKey of (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine?
The InChIKey is LETSIIARQUYTMQ-ZNDVLEFZSA-N. The full InChI is InChI=1S/C20H28F3NO/c1-7-11-15(9-3)19(25-6)17(10-4)18(14(5)24)13-16(12-8-2)20(21,22)23/h10-13H,4-5,7-9,24H2,1-3,6H3/b15-11?,16-12?,18-13+,19-17-.
What are the key properties of (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine?
(3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine has a molecular weight of 355.44 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-4-ethenyl-6-ethyl-5-methoxy-3-[2-(trifluoromethyl)pent-2-enylidene]nona-1,4,6-trien-2-amine is sourced from PubChem (CID 166907514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).