2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane

C15H16Cl2FN3 — CID 64571206

IUPAC2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane
SMILESFc1cc(-c2cnc(C3CCCCCN3)[nH]2)c(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2FN3/c16-10-7-11(17)12(18)6-9(10)14-8-20-15(21-14)13-4-2-1-3-5-19-13/h6-8,13,19H,1-5H2,(H,20,21)
InChIKeyRWTXTRFYRXTMFB-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.73
Rot. Bonds2

About 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane

2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane (PubChem CID 64571206) has the molecular formula C15H16Cl2FN3 and a molecular weight of 328.22 g/mol. Its IUPAC name is 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane.

Molecular Properties

Compound Name2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane
PubChem CID64571206
Molecular FormulaC15H16Cl2FN3
Molecular Weight328.22 g/mol
Exact Mass327.07
IUPAC Name2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane
SMILESFc1cc(-c2cnc(C3CCCCCN3)[nH]2)c(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2FN3/c16-10-7-11(17)12(18)6-9(10)14-8-20-15(21-14)13-4-2-1-3-5-19-13/h6-8,13,19H,1-5H2,(H,20,21)
InChIKeyRWTXTRFYRXTMFB-UHFFFAOYSA-N
XLogP4.73
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane?
The IUPAC name of 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane (CID 64571206) is 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane.
What is the SMILES notation for 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane?
The canonical SMILES for 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane is Fc1cc(-c2cnc(C3CCCCCN3)[nH]2)c(Cl)cc1Cl.
What is the InChIKey of 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane?
The InChIKey is RWTXTRFYRXTMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2FN3/c16-10-7-11(17)12(18)6-9(10)14-8-20-15(21-14)13-4-2-1-3-5-19-13/h6-8,13,19H,1-5H2,(H,20,21).
What are the key properties of 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane?
2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane has a molecular weight of 328.22 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane is sourced from PubChem (CID 64571206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).