[(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate

C17H12F3N5O4 — CID 19615415

IUPAC[(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate
SMILESN/C(Cn1c(C(F)(F)F)nc2ccccc21)=N\OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N5O4/c18-17(19,20)16-22-12-6-1-2-7-13(12)24(16)9-14(21)23-29-15(26)10-4-3-5-11(8-10)25(27)28/h1-8H,9H2,(H2,21,23)
InChIKeyBYISVGAAZMSPHZ-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.09
Rot. Bonds5

About [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate

[(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate (PubChem CID 19615415) has the molecular formula C17H12F3N5O4 and a molecular weight of 407.31 g/mol. Its IUPAC name is [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate
PubChem CID19615415
Molecular FormulaC17H12F3N5O4
Molecular Weight407.31 g/mol
Exact Mass407.08
IUPAC Name[(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate
SMILESN/C(Cn1c(C(F)(F)F)nc2ccccc21)=N\OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N5O4/c18-17(19,20)16-22-12-6-1-2-7-13(12)24(16)9-14(21)23-29-15(26)10-4-3-5-11(8-10)25(27)28/h1-8H,9H2,(H2,21,23)
InChIKeyBYISVGAAZMSPHZ-UHFFFAOYSA-N
XLogP3.09
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate?
The IUPAC name of [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate (CID 19615415) is [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate.
What is the SMILES notation for [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate?
The canonical SMILES for [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate is N/C(Cn1c(C(F)(F)F)nc2ccccc21)=N\OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate?
The InChIKey is BYISVGAAZMSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4/c18-17(19,20)16-22-12-6-1-2-7-13(12)24(16)9-14(21)23-29-15(26)10-4-3-5-11(8-10)25(27)28/h1-8H,9H2,(H2,21,23).
What are the key properties of [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate?
[(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate has a molecular weight of 407.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 19615415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).