1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine

C11H10Cl2FN3 — CID 107581302

IUPAC1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H10Cl2FN3/c1-6(15)10-4-16-5-17(10)7-2-8(12)11(14)9(13)3-7/h2-6H,15H2,1H3
InChIKeySVSMWSHVJKVRGQ-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.34
Rot. Bonds2

About 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine

1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine (PubChem CID 107581302) has the molecular formula C11H10Cl2FN3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine
PubChem CID107581302
Molecular FormulaC11H10Cl2FN3
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H10Cl2FN3/c1-6(15)10-4-16-5-17(10)7-2-8(12)11(14)9(13)3-7/h2-6H,15H2,1H3
InChIKeySVSMWSHVJKVRGQ-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 ≤ 500274.13
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine?
The IUPAC name of 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine (CID 107581302) is 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine?
The canonical SMILES for 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine is CC(N)c1cncn1-c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine?
The InChIKey is SVSMWSHVJKVRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FN3/c1-6(15)10-4-16-5-17(10)7-2-8(12)11(14)9(13)3-7/h2-6H,15H2,1H3.
What are the key properties of 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine?
1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine has a molecular weight of 274.13 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 1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 107581302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).