5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole

C12H11ClF2N2 — CID 66149176

IUPAC5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole
SMILESFc1cc(F)cc(CCn2cncc2CCl)c1
InChIInChI=1S/C12H11ClF2N2/c13-6-12-7-16-8-17(12)2-1-9-3-10(14)5-11(15)4-9/h3-5,7-8H,1-2,6H2
InChIKeySJVBXFKETRDKQE-UHFFFAOYSA-N
MW256.68 g/mol
LogP3.14
Rot. Bonds4

About 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole

5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole (PubChem CID 66149176) has the molecular formula C12H11ClF2N2 and a molecular weight of 256.68 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole
PubChem CID66149176
Molecular FormulaC12H11ClF2N2
Molecular Weight256.68 g/mol
Exact Mass256.06
IUPAC Name5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole
SMILESFc1cc(F)cc(CCn2cncc2CCl)c1
InChIInChI=1S/C12H11ClF2N2/c13-6-12-7-16-8-17(12)2-1-9-3-10(14)5-11(15)4-9/h3-5,7-8H,1-2,6H2
InChIKeySJVBXFKETRDKQE-UHFFFAOYSA-N
XLogP3.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
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 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole?
The IUPAC name of 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole (CID 66149176) is 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole.
What is the SMILES notation for 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole?
The canonical SMILES for 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole is Fc1cc(F)cc(CCn2cncc2CCl)c1.
What is the InChIKey of 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole?
The InChIKey is SJVBXFKETRDKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2/c13-6-12-7-16-8-17(12)2-1-9-3-10(14)5-11(15)4-9/h3-5,7-8H,1-2,6H2.
What are the key properties of 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole?
5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole has a molecular weight of 256.68 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[2-(3,5-difluorophenyl)ethyl]imidazole is sourced from PubChem (CID 66149176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).