3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline

C17H13BrF3NO2 — CID 154225346

IUPAC3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1coc2cc(CNc3ccc(OC(F)(F)F)c(Br)c3)ccc12
InChIInChI=1S/C17H13BrF3NO2/c1-10-9-23-16-6-11(2-4-13(10)16)8-22-12-3-5-15(14(18)7-12)24-17(19,20)21/h2-7,9,22H,8H2,1H3
InChIKeyRAYXSNAXKOLDQM-UHFFFAOYSA-N
MW400.19 g/mol
LogP6.01
Rot. Bonds4

About 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline

3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 154225346) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID154225346
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1coc2cc(CNc3ccc(OC(F)(F)F)c(Br)c3)ccc12
InChIInChI=1S/C17H13BrF3NO2/c1-10-9-23-16-6-11(2-4-13(10)16)8-22-12-3-5-15(14(18)7-12)24-17(19,20)21/h2-7,9,22H,8H2,1H3
InChIKeyRAYXSNAXKOLDQM-UHFFFAOYSA-N
XLogP6.01
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.19
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107914944
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342183
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336102
3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline (CID 154225346) is 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline is Cc1coc2cc(CNc3ccc(OC(F)(F)F)c(Br)c3)ccc12.
What is the InChIKey of 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is RAYXSNAXKOLDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c1-10-9-23-16-6-11(2-4-13(10)16)8-22-12-3-5-15(14(18)7-12)24-17(19,20)21/h2-7,9,22H,8H2,1H3.
What are the key properties of 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 400.19 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 154225346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).