2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine

C12H12Cl3N3 — CID 101372606

IUPAC2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine
SMILESNCCc1cnc(-c2cccc(C(Cl)(Cl)Cl)c2)[nH]1
InChIInChI=1S/C12H12Cl3N3/c13-12(14,15)9-3-1-2-8(6-9)11-17-7-10(18-11)4-5-16/h1-3,6-7H,4-5,16H2,(H,17,18)
InChIKeyZKFJLCMLLQZNOO-UHFFFAOYSA-N
MW304.61 g/mol
LogP3.40
Rot. Bonds3

About 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine

2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine (PubChem CID 101372606) has the molecular formula C12H12Cl3N3 and a molecular weight of 304.61 g/mol. Its IUPAC name is 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine
PubChem CID101372606
Molecular FormulaC12H12Cl3N3
Molecular Weight304.61 g/mol
Exact Mass303.01
IUPAC Name2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine
SMILESNCCc1cnc(-c2cccc(C(Cl)(Cl)Cl)c2)[nH]1
InChIInChI=1S/C12H12Cl3N3/c13-12(14,15)9-3-1-2-8(6-9)11-17-7-10(18-11)4-5-16/h1-3,6-7H,4-5,16H2,(H,17,18)
InChIKeyZKFJLCMLLQZNOO-UHFFFAOYSA-N
XLogP3.40
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine?
The IUPAC name of 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine (CID 101372606) is 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine is NCCc1cnc(-c2cccc(C(Cl)(Cl)Cl)c2)[nH]1.
What is the InChIKey of 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine?
The InChIKey is ZKFJLCMLLQZNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3/c13-12(14,15)9-3-1-2-8(6-9)11-17-7-10(18-11)4-5-16/h1-3,6-7H,4-5,16H2,(H,17,18).
What are the key properties of 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine?
2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine has a molecular weight of 304.61 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trichloromethyl)phenyl]-1H-imidazol-5-yl]ethanamine is sourced from PubChem (CID 101372606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).