N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine

C7H10Cl3N3 — CID 165462427

IUPACN-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C7H10Cl3N3/c1-2-11-3-5-4-12-6(13-5)7(8,9)10/h4,11H,2-3H2,1H3,(H,12,13)
InChIKeyDSANXKOUDDVOFJ-UHFFFAOYSA-N
MW242.54 g/mol
LogP2.35
Rot. Bonds3

About N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine

N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine (PubChem CID 165462427) has the molecular formula C7H10Cl3N3 and a molecular weight of 242.54 g/mol. Its IUPAC name is N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine
PubChem CID165462427
Molecular FormulaC7H10Cl3N3
Molecular Weight242.54 g/mol
Exact Mass240.99
IUPAC NameN-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C7H10Cl3N3/c1-2-11-3-5-4-12-6(13-5)7(8,9)10/h4,11H,2-3H2,1H3,(H,12,13)
InChIKeyDSANXKOUDDVOFJ-UHFFFAOYSA-N
XLogP2.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.54
LogP ≤ 52.35
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 N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine (CID 165462427) is N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine is CCNCc1cnc(C(Cl)(Cl)Cl)[nH]1.
What is the InChIKey of N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine?
The InChIKey is DSANXKOUDDVOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl3N3/c1-2-11-3-5-4-12-6(13-5)7(8,9)10/h4,11H,2-3H2,1H3,(H,12,13).
What are the key properties of N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine?
N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine has a molecular weight of 242.54 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(trichloromethyl)-1H-imidazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 165462427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).