(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine

C18H24F3N3 — CID 155001823

IUPAC(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine
SMILESC=CN1C(C)=C(/C(C)=C\C(=C)C(=C)NCC(F)(F)F)N2CCC1C2
InChIInChI=1S/C18H24F3N3/c1-6-24-15(5)17(23-8-7-16(24)10-23)13(3)9-12(2)14(4)22-11-18(19,20)21/h6,9,16,22H,1-2,4,7-8,10-11H2,3,5H3/b13-9-
InChIKeyYMNTYVDVOPHLHG-LCYFTJDESA-N
MW339.41 g/mol
LogP3.92
Rot. Bonds6

About (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine

(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine (PubChem CID 155001823) has the molecular formula C18H24F3N3 and a molecular weight of 339.41 g/mol. Its IUPAC name is (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine.

Molecular Properties

Compound Name(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine
PubChem CID155001823
Molecular FormulaC18H24F3N3
Molecular Weight339.41 g/mol
Exact Mass339.19
IUPAC Name(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine
SMILESC=CN1C(C)=C(/C(C)=C\C(=C)C(=C)NCC(F)(F)F)N2CCC1C2
InChIInChI=1S/C18H24F3N3/c1-6-24-15(5)17(23-8-7-16(24)10-23)13(3)9-12(2)14(4)22-11-18(19,20)21/h6,9,16,22H,1-2,4,7-8,10-11H2,3,5H3/b13-9-
InChIKeyYMNTYVDVOPHLHG-LCYFTJDESA-N
XLogP3.92
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine with MolForge

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Launch Full Analysis

Related Compounds

6-[(3-Fluoropyrrolidin-1-yl)methyl]-2-methyl-1,2-dihydropyridine
CID 90305531
N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 130182728
1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
CID 134189210
ethane;(2E,4E)-N-ethyl-5-(trifluoromethyl)hepta-2,4,6-trien-2-amine;N-methyl-1-[5-(1-pyrrolidin-1-ylethenyl)cyclohepta-1,4,6-trien-1-yl]ethenamine;propane
CID 143115653
4-methyl-N-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine
CID 145542670
N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine
CID 155001569
(4Z,6Z)-N-(2,2-difluoropropyl)-7-methyl-3-methylidene-6-(3-methylpyrrolidin-1-yl)nona-1,4,6-trien-2-amine
CID 155001776
(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine
CID 155002007
(4Z)-5-(3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)penta-1,4-dien-2-amine
CID 155002075
(3E)-2-N-cyclopropyl-5-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-triene-2,5-diamine
CID 155002097
(3E,5E)-N-(2,2-difluoropropyl)-3-methyl-5-(3-methylidene-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]octan-2-ylidene)penta-1,3-dien-2-amine
CID 155002128
N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine
CID 166711591

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine?
The IUPAC name of (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine (CID 155001823) is (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine.
What is the SMILES notation for (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine?
The canonical SMILES for (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine is C=CN1C(C)=C(/C(C)=C\C(=C)C(=C)NCC(F)(F)F)N2CCC1C2.
What is the InChIKey of (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine?
The InChIKey is YMNTYVDVOPHLHG-LCYFTJDESA-N. The full InChI is InChI=1S/C18H24F3N3/c1-6-24-15(5)17(23-8-7-16(24)10-23)13(3)9-12(2)14(4)22-11-18(19,20)21/h6,9,16,22H,1-2,4,7-8,10-11H2,3,5H3/b13-9-.
What are the key properties of (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine?
(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine has a molecular weight of 339.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine is sourced from PubChem (CID 155001823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).