3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide

C13H17F3N4O — CID 173494166

IUPAC3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide
SMILESNCCNC(=O)C(/C=N/C1C=CC=CC1)=C(N)C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)11(18)10(12(21)19-7-6-17)8-20-9-4-2-1-3-5-9/h1-4,8-9H,5-7,17-18H2,(H,19,21)/b11-10?,20-8+
InChIKeySUDUJCIGHFBQSY-PZXXFJMYSA-N
MW302.30 g/mol
LogP0.79
Rot. Bonds5

About 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide

3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide (PubChem CID 173494166) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide
PubChem CID173494166
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide
SMILESNCCNC(=O)C(/C=N/C1C=CC=CC1)=C(N)C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)11(18)10(12(21)19-7-6-17)8-20-9-4-2-1-3-5-9/h1-4,8-9H,5-7,17-18H2,(H,19,21)/b11-10?,20-8+
InChIKeySUDUJCIGHFBQSY-PZXXFJMYSA-N
XLogP0.79
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide?
The IUPAC name of 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide (CID 173494166) is 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide is NCCNC(=O)C(/C=N/C1C=CC=CC1)=C(N)C(F)(F)F.
What is the InChIKey of 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide?
The InChIKey is SUDUJCIGHFBQSY-PZXXFJMYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c14-13(15,16)11(18)10(12(21)19-7-6-17)8-20-9-4-2-1-3-5-9/h1-4,8-9H,5-7,17-18H2,(H,19,21)/b11-10?,20-8+.
What are the key properties of 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide?
3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide has a molecular weight of 302.30 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-aminoethyl)-2-(cyclohexa-2,4-dien-1-yliminomethyl)-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 173494166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).