1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine

C18H18FN3 — CID 176582154

IUPAC1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine
SMILES[H]/N=C(\Cc1ccc(F)c(C(=C)N)c1)c1ccccc1C(=C)N
InChIInChI=1S/C18H18FN3/c1-11(20)14-5-3-4-6-15(14)18(22)10-13-7-8-17(19)16(9-13)12(2)21/h3-9,22H,1-2,10,20-21H2/b22-18+
InChIKeyZQDVEUJNRYCMJZ-RELWKKBWSA-N
MW295.36 g/mol
LogP3.30
Rot. Bonds5

About 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine

1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine (PubChem CID 176582154) has the molecular formula C18H18FN3 and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine.

Molecular Properties

Compound Name1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine
PubChem CID176582154
Molecular FormulaC18H18FN3
Molecular Weight295.36 g/mol
Exact Mass295.15
IUPAC Name1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine
SMILES[H]/N=C(\Cc1ccc(F)c(C(=C)N)c1)c1ccccc1C(=C)N
InChIInChI=1S/C18H18FN3/c1-11(20)14-5-3-4-6-15(14)18(22)10-13-7-8-17(19)16(9-13)12(2)21/h3-9,22H,1-2,10,20-21H2/b22-18+
InChIKeyZQDVEUJNRYCMJZ-RELWKKBWSA-N
XLogP3.30
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Imino-2-phenyl-1H-inden-3-amine monohydrochloride
CID 164967
3-Amino-1-imino-2-phenylinden
CID 164968
3-(4-Fluorophenyl)benzenecarboximidamide
CID 6345603
2-(4-Fluorophenyl)benzenecarboximidamide
CID 6345669
3-[(4-Fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium
CID 59993878
3-[(4-Fluorophenyl)methyl]-1,1-dimethylisoindole
CID 59993879
4-[(2-fluorophenyl)methyl]-1-methylidene-2H-phthalazine
CID 88987139
(3Z)-3-[(Z)-but-2-enylidene]-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-(2-fluorophenyl)-2-methylidenepyridine
CID 89520562
2-[(Z)-3-(2,5-dimethylphenyl)but-2-enimidoyl]-4-fluoroaniline
CID 89553330
1-(4-Fluoronaphthalen-1-yl)ethenamine
CID 89789070
2,6-Bis(4-fluorophenyl)-3,4-dihydropyridine
CID 123242959
N'-[(Z)-[amino-(2-fluoro-6-methylphenyl)methylidene]amino]-2,6-dimethylbenzenecarboximidamide
CID 129203886

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine?
The IUPAC name of 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine (CID 176582154) is 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine.
What is the SMILES notation for 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine?
The canonical SMILES for 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine is [H]/N=C(\Cc1ccc(F)c(C(=C)N)c1)c1ccccc1C(=C)N.
What is the InChIKey of 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine?
The InChIKey is ZQDVEUJNRYCMJZ-RELWKKBWSA-N. The full InChI is InChI=1S/C18H18FN3/c1-11(20)14-5-3-4-6-15(14)18(22)10-13-7-8-17(19)16(9-13)12(2)21/h3-9,22H,1-2,10,20-21H2/b22-18+.
What are the key properties of 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine?
1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine has a molecular weight of 295.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-(1-aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine is sourced from PubChem (CID 176582154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).