2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole

C15H17Cl3N2 — CID 114532828

IUPAC2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole
SMILESCn1ccnc1CCC(CCl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C15H17Cl3N2/c1-20-8-7-19-14(20)5-6-15(10-16,11-17)12-3-2-4-13(18)9-12/h2-4,7-9H,5-6,10-11H2,1H3
InChIKeyCZXLFLQNIRTRQP-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.42
Rot. Bonds6

About 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole

2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole (PubChem CID 114532828) has the molecular formula C15H17Cl3N2 and a molecular weight of 331.67 g/mol. Its IUPAC name is 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole
PubChem CID114532828
Molecular FormulaC15H17Cl3N2
Molecular Weight331.67 g/mol
Exact Mass330.05
IUPAC Name2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole
SMILESCn1ccnc1CCC(CCl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C15H17Cl3N2/c1-20-8-7-19-14(20)5-6-15(10-16,11-17)12-3-2-4-13(18)9-12/h2-4,7-9H,5-6,10-11H2,1H3
InChIKeyCZXLFLQNIRTRQP-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.42
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 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole?
The IUPAC name of 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole (CID 114532828) is 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole.
What is the SMILES notation for 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole?
The canonical SMILES for 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole is Cn1ccnc1CCC(CCl)(CCl)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole?
The InChIKey is CZXLFLQNIRTRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N2/c1-20-8-7-19-14(20)5-6-15(10-16,11-17)12-3-2-4-13(18)9-12/h2-4,7-9H,5-6,10-11H2,1H3.
What are the key properties of 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole?
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole has a molecular weight of 331.67 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole is sourced from PubChem (CID 114532828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).