3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline

C17H14F3N3 — CID 82558402

IUPAC3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
SMILESNc1cccc(Cn2ccnc2Cc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C17H14F3N3/c18-14-5-4-12(16(19)17(14)20)9-15-22-6-7-23(15)10-11-2-1-3-13(21)8-11/h1-8H,9-10,21H2
InChIKeyXWXLILWVGHGADK-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.52
Rot. Bonds4

About 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline

3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline (PubChem CID 82558402) has the molecular formula C17H14F3N3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
PubChem CID82558402
Molecular FormulaC17H14F3N3
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
SMILESNc1cccc(Cn2ccnc2Cc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C17H14F3N3/c18-14-5-4-12(16(19)17(14)20)9-15-22-6-7-23(15)10-11-2-1-3-13(21)8-11/h1-8H,9-10,21H2
InChIKeyXWXLILWVGHGADK-UHFFFAOYSA-N
XLogP3.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558720
3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
2-[(4-bromophenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]imidazole
CID 82561855
2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline
CID 82558825
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
3-[[2-[(3,4-difluorophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560208
1-[(3-bromo-4-fluorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]imidazole
CID 82561944
[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methanamine
CID 62223886
2-[1-[(2,3-difluorophenyl)methyl]imidazol-2-yl]ethanamine
CID 62408867
3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline
CID 79737831
[4-[[2-[(3,4-difluorophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558352
3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
CID 82558722

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The IUPAC name of 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline (CID 82558402) is 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The canonical SMILES for 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline is Nc1cccc(Cn2ccnc2Cc2ccc(F)c(F)c2F)c1.
What is the InChIKey of 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The InChIKey is XWXLILWVGHGADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3/c18-14-5-4-12(16(19)17(14)20)9-15-22-6-7-23(15)10-11-2-1-3-13(21)8-11/h1-8H,9-10,21H2.
What are the key properties of 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline has a molecular weight of 317.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 82558402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).