2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole

C12H12ClFN2O — CID 62920751

IUPAC2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole
SMILESCOc1ccc(C(Cl)Cc2ncc[nH]2)cc1F
InChIInChI=1S/C12H12ClFN2O/c1-17-11-3-2-8(6-10(11)14)9(13)7-12-15-4-5-16-12/h2-6,9H,7H2,1H3,(H,15,16)
InChIKeyGJQJSTYIUDMWAY-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.08
Rot. Bonds4

About 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole

2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole (PubChem CID 62920751) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole
PubChem CID62920751
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole
SMILESCOc1ccc(C(Cl)Cc2ncc[nH]2)cc1F
InChIInChI=1S/C12H12ClFN2O/c1-17-11-3-2-8(6-10(11)14)9(13)7-12-15-4-5-16-12/h2-6,9H,7H2,1H3,(H,15,16)
InChIKeyGJQJSTYIUDMWAY-UHFFFAOYSA-N
XLogP3.08
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 61086262
2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole
CID 79217007
2-[2-bromo-2-(3-bromo-4-methoxyphenyl)ethyl]-1H-imidazole
CID 61095982
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]-1H-imidazole
CID 61096376
2-[2-chloro-2-(3-chloro-4-iodophenyl)ethyl]-1H-imidazole
CID 103210719
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
2-[2-(4-bromo-2-fluorophenyl)-2-chloroethyl]-1H-imidazole
CID 61084433
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454
2-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115668455
1-(3,4-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 64546221
2-(1H-imidazol-2-yl)-1-(2,3,4-trimethoxyphenyl)ethanamine
CID 43635853

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole?
The IUPAC name of 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole (CID 62920751) is 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole?
The canonical SMILES for 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole is COc1ccc(C(Cl)Cc2ncc[nH]2)cc1F.
What is the InChIKey of 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole?
The InChIKey is GJQJSTYIUDMWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-17-11-3-2-8(6-10(11)14)9(13)7-12-15-4-5-16-12/h2-6,9H,7H2,1H3,(H,15,16).
What are the key properties of 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole?
2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole has a molecular weight of 254.69 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 62920751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).