methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate

C10H8F3N3O2 — CID 164884349

IUPACmethyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C10H8F3N3O2/c1-18-8(17)6-4(14)2-3-5-7(6)16-9(15-5)10(11,12)13/h2-3H,14H2,1H3,(H,15,16)
InChIKeyYONATMKQFWLICZ-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.95
Rot. Bonds1

About methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate

methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate (PubChem CID 164884349) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate
PubChem CID164884349
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Namemethyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C10H8F3N3O2/c1-18-8(17)6-4(14)2-3-5-7(6)16-9(15-5)10(11,12)13/h2-3H,14H2,1H3,(H,15,16)
InChIKeyYONATMKQFWLICZ-UHFFFAOYSA-N
XLogP1.95
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate (CID 164884349) is methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate is COC(=O)c1c(N)ccc2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is YONATMKQFWLICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c1-18-8(17)6-4(14)2-3-5-7(6)16-9(15-5)10(11,12)13/h2-3H,14H2,1H3,(H,15,16).
What are the key properties of methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate?
methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 259.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 164884349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).