3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline

C12H11BrF3N3O — CID 107335896

IUPAC3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1[nH]cnc1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF3N3O/c1-7-10(19-6-18-7)5-17-8-2-3-11(9(13)4-8)20-12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)
InChIKeyXHYWVDBDJQFOIU-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.99
Rot. Bonds4

About 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline

3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 107335896) has the molecular formula C12H11BrF3N3O and a molecular weight of 350.14 g/mol. Its IUPAC name is 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID107335896
Molecular FormulaC12H11BrF3N3O
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1[nH]cnc1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF3N3O/c1-7-10(19-6-18-7)5-17-8-2-3-11(9(13)4-8)20-12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)
InChIKeyXHYWVDBDJQFOIU-UHFFFAOYSA-N
XLogP3.99
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107914944
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335870
3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336003
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336102
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline (CID 107335896) is 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline is Cc1[nH]cnc1CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is XHYWVDBDJQFOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O/c1-7-10(19-6-18-7)5-17-8-2-3-11(9(13)4-8)20-12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19).
What are the key properties of 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 350.14 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).