[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate

C17H12F4N4O2 — CID 51525250

IUPAC[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate
SMILESN/C(Cn1c(C(F)(F)F)nc2ccccc21)=N/OC(=O)c1ccccc1F
InChIInChI=1S/C17H12F4N4O2/c18-11-6-2-1-5-10(11)15(26)27-24-14(22)9-25-13-8-4-3-7-12(13)23-16(25)17(19,20)21/h1-8H,9H2,(H2,22,24)
InChIKeyYOORJELCBHEUGK-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.32
Rot. Bonds4

About [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate

[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate (PubChem CID 51525250) has the molecular formula C17H12F4N4O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate
PubChem CID51525250
Molecular FormulaC17H12F4N4O2
Molecular Weight380.30 g/mol
Exact Mass380.09
IUPAC Name[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate
SMILESN/C(Cn1c(C(F)(F)F)nc2ccccc21)=N/OC(=O)c1ccccc1F
InChIInChI=1S/C17H12F4N4O2/c18-11-6-2-1-5-10(11)15(26)27-24-14(22)9-25-13-8-4-3-7-12(13)23-16(25)17(19,20)21/h1-8H,9H2,(H2,22,24)
InChIKeyYOORJELCBHEUGK-UHFFFAOYSA-N
XLogP3.32
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
The IUPAC name of [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate (CID 51525250) is [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate.
What is the SMILES notation for [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
The canonical SMILES for [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate is N/C(Cn1c(C(F)(F)F)nc2ccccc21)=N/OC(=O)c1ccccc1F.
What is the InChIKey of [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
The InChIKey is YOORJELCBHEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2/c18-11-6-2-1-5-10(11)15(26)27-24-14(22)9-25-13-8-4-3-7-12(13)23-16(25)17(19,20)21/h1-8H,9H2,(H2,22,24).
What are the key properties of [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate has a molecular weight of 380.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate is sourced from PubChem (CID 51525250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).