5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline

C15H12F3N3O — CID 46886471

IUPAC5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
SMILESCOc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(N)c1
InChIInChI=1S/C15H12F3N3O/c1-22-9-3-4-10(11(19)7-9)14-20-12-5-2-8(15(16,17)18)6-13(12)21-14/h2-7H,19H2,1H3,(H,20,21)
InChIKeyHDJHXWOQMVKLAP-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.84
Rot. Bonds2

About 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline

5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline (PubChem CID 46886471) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
PubChem CID46886471
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
SMILESCOc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(N)c1
InChIInChI=1S/C15H12F3N3O/c1-22-9-3-4-10(11(19)7-9)14-20-12-5-2-8(15(16,17)18)6-13(12)21-14/h2-7H,19H2,1H3,(H,20,21)
InChIKeyHDJHXWOQMVKLAP-UHFFFAOYSA-N
XLogP3.84
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
The IUPAC name of 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline (CID 46886471) is 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline is COc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
The InChIKey is HDJHXWOQMVKLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-22-9-3-4-10(11(19)7-9)14-20-12-5-2-8(15(16,17)18)6-13(12)21-14/h2-7H,19H2,1H3,(H,20,21).
What are the key properties of 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline has a molecular weight of 307.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 46886471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).