[(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide

C13H13F3N4 — CID 163756438

IUPAC[(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide
SMILESC/C(N)=N\C(=[NH2+])/C=C\C(=[N-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N4/c1-8(17)20-12(19)6-5-11(18)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3,(H3,17,19,20)/q-1/p+1/b6-5-
InChIKeyLULVOIGSZQYAAF-WAYWQWQTSA-O
MW282.27 g/mol
LogP1.15
Rot. Bonds3

About [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide

[(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide (PubChem CID 163756438) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide.

Molecular Properties

Compound Name[(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide
PubChem CID163756438
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name[(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide
SMILESC/C(N)=N\C(=[NH2+])/C=C\C(=[N-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N4/c1-8(17)20-12(19)6-5-11(18)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3,(H3,17,19,20)/q-1/p+1/b6-5-
InChIKeyLULVOIGSZQYAAF-WAYWQWQTSA-O
XLogP1.15
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
N'-(ethenylamino)-3-(trifluoromethyl)benzenecarboximidamide
CID 172946963
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine
CID 126960444
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
(Z)-3-amino-1,3-bis[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177472811
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide?
The IUPAC name of [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide (CID 163756438) is [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide.
What is the SMILES notation for [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide?
The canonical SMILES for [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide is C/C(N)=N\C(=[NH2+])/C=C\C(=[N-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide?
The InChIKey is LULVOIGSZQYAAF-WAYWQWQTSA-O. The full InChI is InChI=1S/C13H12F3N4/c1-8(17)20-12(19)6-5-11(18)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3,(H3,17,19,20)/q-1/p+1/b6-5-.
What are the key properties of [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide?
[(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide has a molecular weight of 282.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(1-aminoethylideneamino)-4-azaniumylidene-1-[3-(trifluoromethyl)phenyl]but-2-enylidene]azanide is sourced from PubChem (CID 163756438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).