(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

C16H22F3N3 — CID 155002075

IUPAC(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
SMILESC=C(/C=C\C1=C(C)N(C)C2CCN1C2)C(=C)NCC(F)(F)F
InChIInChI=1S/C16H22F3N3/c1-11(12(2)20-10-16(17,18)19)5-6-15-13(3)21(4)14-7-8-22(15)9-14/h5-6,14,20H,1-2,7-10H2,3-4H3/b6-5-
InChIKeyIKRAEJZVNBFUDV-WAYWQWQTSA-N
MW313.37 g/mol
LogP3.02
Rot. Bonds5

About (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

(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 (PubChem CID 155002075) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155002075
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name(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
SMILESC=C(/C=C\C1=C(C)N(C)C2CCN1C2)C(=C)NCC(F)(F)F
InChIInChI=1S/C16H22F3N3/c1-11(12(2)20-10-16(17,18)19)5-6-15-13(3)21(4)14-7-8-22(15)9-14/h5-6,14,20H,1-2,7-10H2,3-4H3/b6-5-
InChIKeyIKRAEJZVNBFUDV-WAYWQWQTSA-N
XLogP3.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C\C1=C(C)N(C)C2CCN1C2)C(=C)NCC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is IKRAEJZVNBFUDV-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H22F3N3/c1-11(12(2)20-10-16(17,18)19)5-6-15-13(3)21(4)14-7-8-22(15)9-14/h5-6,14,20H,1-2,7-10H2,3-4H3/b6-5-.
What are the key properties of (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?
(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 has a molecular weight of 313.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155002075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).