(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine

C21H24FN3 — CID 142904036

IUPAC(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine
SMILESC=CC(=C\N)/C(=N\N(C)/C1=C/CC=C/C=C(/C)C1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3/c1-4-17(15-23)21(18-10-12-19(22)13-11-18)24-25(3)20-9-7-5-6-8-16(2)14-20/h4-6,8-13,15H,1,7,14,23H2,2-3H3/b6-5?,16-8-,17-15+,20-9+,24-21+
InChIKeyRRGUJAAKHROZML-XWGMSQQSSA-N
MW337.44 g/mol
LogP4.67
Rot. Bonds5

About (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine

(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine (PubChem CID 142904036) has the molecular formula C21H24FN3 and a molecular weight of 337.44 g/mol. Its IUPAC name is (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine
PubChem CID142904036
Molecular FormulaC21H24FN3
Molecular Weight337.44 g/mol
Exact Mass337.20
IUPAC Name(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine
SMILESC=CC(=C\N)/C(=N\N(C)/C1=C/CC=C/C=C(/C)C1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3/c1-4-17(15-23)21(18-10-12-19(22)13-11-18)24-25(3)20-9-7-5-6-8-16(2)14-20/h4-6,8-13,15H,1,7,14,23H2,2-3H3/b6-5?,16-8-,17-15+,20-9+,24-21+
InChIKeyRRGUJAAKHROZML-XWGMSQQSSA-N
XLogP4.67
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 91566482
3-(4-Fluoro-3-methylphenyl)-1-methyl-6-methylidene-5-propan-2-ylpyridazine
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(Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine
CID 126607490
(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
CID 138666150
5-(4-Fluorophenyl)-2-methyl-3,4-dihydropyrazole
CID 141307712
(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine
CID 142047554
1-[(1Z)-1-[(5E)-5-ethylidene-3-(3,4,5-trifluorophenyl)-1H-pyrazol-4-ylidene]ethyl]-1-heptan-3-ylhydrazine
CID 144055505
3-ethylimino-3-(4-fluorophenyl)-N-methylprop-1-en-2-amine
CID 145145972
3-Tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine
CID 161485931
(Z)-3-(4-fluorophenyl)-2-methyl-3-prop-1-en-2-yliminoprop-1-en-1-amine
CID 164099343
1-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-N-methyl-1-N'-[(Z)-2-(methylamino)ethenyl]-1-N'-[(Z)-prop-2-enylideneamino]ethane-1,1-diamine
CID 167126008

Frequently Asked Questions

What is the IUPAC name of (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine?
The IUPAC name of (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine (CID 142904036) is (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine.
What is the SMILES notation for (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine?
The canonical SMILES for (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine is C=CC(=C\N)/C(=N\N(C)/C1=C/CC=C/C=C(/C)C1)c1ccc(F)cc1.
What is the InChIKey of (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine?
The InChIKey is RRGUJAAKHROZML-XWGMSQQSSA-N. The full InChI is InChI=1S/C21H24FN3/c1-4-17(15-23)21(18-10-12-19(22)13-11-18)24-25(3)20-9-7-5-6-8-16(2)14-20/h4-6,8-13,15H,1,7,14,23H2,2-3H3/b6-5?,16-8-,17-15+,20-9+,24-21+.
What are the key properties of (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine?
(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine has a molecular weight of 337.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine is sourced from PubChem (CID 142904036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).