4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline

C11H9F4N3 — CID 166047782

IUPAC4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline
SMILESCc1nc(-c2ccc(N)c(C(F)(F)F)c2)c(F)[nH]1
InChIInChI=1S/C11H9F4N3/c1-5-17-9(10(12)18-5)6-2-3-8(16)7(4-6)11(13,14)15/h2-4H,16H2,1H3,(H,17,18)
InChIKeyHRYFAJLVFYYHBF-UHFFFAOYSA-N
MW259.21 g/mol
LogP3.13
Rot. Bonds1

About 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline

4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline (PubChem CID 166047782) has the molecular formula C11H9F4N3 and a molecular weight of 259.21 g/mol. Its IUPAC name is 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline
PubChem CID166047782
Molecular FormulaC11H9F4N3
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline
SMILESCc1nc(-c2ccc(N)c(C(F)(F)F)c2)c(F)[nH]1
InChIInChI=1S/C11H9F4N3/c1-5-17-9(10(12)18-5)6-2-3-8(16)7(4-6)11(13,14)15/h2-4H,16H2,1H3,(H,17,18)
InChIKeyHRYFAJLVFYYHBF-UHFFFAOYSA-N
XLogP3.13
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline (CID 166047782) is 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline is Cc1nc(-c2ccc(N)c(C(F)(F)F)c2)c(F)[nH]1.
What is the InChIKey of 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline?
The InChIKey is HRYFAJLVFYYHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3/c1-5-17-9(10(12)18-5)6-2-3-8(16)7(4-6)11(13,14)15/h2-4H,16H2,1H3,(H,17,18).
What are the key properties of 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline?
4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline has a molecular weight of 259.21 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 166047782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).