1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate

C17H14F3N3O2 — CID 139075721

IUPAC1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
SMILESNc1[nH]c2ccccc2[nH+]1.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O2.C7H7N3/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;8-7-9-5-3-1-2-4-6(5)10-7/h1-6,14H;1-4H,(H3,8,9,10)/b8-6-;
InChIKeyUJQRWODFMSTQSR-PHZXCRFESA-N
MW349.31 g/mol
LogP2.08
Rot. Bonds2

About 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate

1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate (PubChem CID 139075721) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
PubChem CID139075721
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
SMILESNc1[nH]c2ccccc2[nH+]1.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O2.C7H7N3/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;8-7-9-5-3-1-2-4-6(5)10-7/h1-6,14H;1-4H,(H3,8,9,10)/b8-6-;
InChIKeyUJQRWODFMSTQSR-PHZXCRFESA-N
XLogP2.08
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
bis(N,N-dimethylformamide);bis(hafnium(4+));tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate);dihydroxide
CID 139082603
(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one
CID 5372882
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)
CID 159465658
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
CID 50937319
CID 50937319
1H-benzimidazol-3-ium;2,2,2-trifluoroacetate
CID 67250353
europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
The IUPAC name of 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate (CID 139075721) is 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate.
What is the SMILES notation for 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
The canonical SMILES for 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate is Nc1[nH]c2ccccc2[nH+]1.O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.
What is the InChIKey of 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
The InChIKey is UJQRWODFMSTQSR-PHZXCRFESA-N. The full InChI is InChI=1S/C10H7F3O2.C7H7N3/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;8-7-9-5-3-1-2-4-6(5)10-7/h1-6,14H;1-4H,(H3,8,9,10)/b8-6-;.
What are the key properties of 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate has a molecular weight of 349.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate is sourced from PubChem (CID 139075721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).