4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline

C11H10Cl3N3 — CID 82559214

IUPAC4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H10Cl3N3/c12-11(13,14)10-16-5-6-17(10)7-8-1-3-9(15)4-2-8/h1-6H,7,15H2
InChIKeyQILMSQIVZQDULT-UHFFFAOYSA-N
MW290.58 g/mol
LogP3.34
Rot. Bonds2

About 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline

4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline (PubChem CID 82559214) has the molecular formula C11H10Cl3N3 and a molecular weight of 290.58 g/mol. Its IUPAC name is 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline
PubChem CID82559214
Molecular FormulaC11H10Cl3N3
Molecular Weight290.58 g/mol
Exact Mass288.99
IUPAC Name4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H10Cl3N3/c12-11(13,14)10-16-5-6-17(10)7-8-1-3-9(15)4-2-8/h1-6H,7,15H2
InChIKeyQILMSQIVZQDULT-UHFFFAOYSA-N
XLogP3.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
CID 82561237
[1-[(4-aminophenyl)methyl]imidazol-2-yl]methanol
CID 69208976
3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561634
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557919
4-[[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558475
4-[[2-[4-(dimethylamino)phenyl]imidazol-1-yl]methyl]aniline
CID 82559230
4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline
CID 82559604
4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558525
N-methyl-3-[2-(trichloromethyl)imidazol-1-yl]propan-1-amine
CID 82559211
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]aniline
CID 43519618
4-[[2-(aminomethyl)imidazol-1-yl]methyl]phenol
CID 13477994

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline (CID 82559214) is 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline is Nc1ccc(Cn2ccnc2C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline?
The InChIKey is QILMSQIVZQDULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3/c12-11(13,14)10-16-5-6-17(10)7-8-1-3-9(15)4-2-8/h1-6H,7,15H2.
What are the key properties of 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline?
4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline has a molecular weight of 290.58 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 82559214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).