5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine

C17H17F3N4O — CID 141181204

IUPAC5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine
SMILESCOCCNc1ccc2nc(Nc3ccccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H17F3N4O/c1-25-9-8-21-11-6-7-14-15(10-11)24-16(23-14)22-13-5-3-2-4-12(13)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H2,22,23,24)
InChIKeyNGXIFQPFPHPNHF-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.38
Rot. Bonds6

About 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine

5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine (PubChem CID 141181204) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine
PubChem CID141181204
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine
SMILESCOCCNc1ccc2nc(Nc3ccccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H17F3N4O/c1-25-9-8-21-11-6-7-14-15(10-11)24-16(23-14)22-13-5-3-2-4-12(13)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H2,22,23,24)
InChIKeyNGXIFQPFPHPNHF-UHFFFAOYSA-N
XLogP4.38
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine?
The IUPAC name of 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine (CID 141181204) is 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine is COCCNc1ccc2nc(Nc3ccccc3C(F)(F)F)[nH]c2c1.
What is the InChIKey of 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine?
The InChIKey is NGXIFQPFPHPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-25-9-8-21-11-6-7-14-15(10-11)24-16(23-14)22-13-5-3-2-4-12(13)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H2,22,23,24).
What are the key properties of 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine?
5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine has a molecular weight of 350.34 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 141181204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).