2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole

C17H16ClFN2 — CID 60788519

IUPAC2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole
SMILESCCc1ccccc1-n1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C17H16ClFN2/c1-3-12-7-4-5-9-14(12)21-15-10-6-8-13(19)16(15)20-17(21)11(2)18/h4-11H,3H2,1-2H3
InChIKeyDHAQDGQZVLYJKH-UHFFFAOYSA-N
MW302.78 g/mol
LogP5.03
Rot. Bonds3

About 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole

2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole (PubChem CID 60788519) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole
PubChem CID60788519
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole
SMILESCCc1ccccc1-n1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C17H16ClFN2/c1-3-12-7-4-5-9-14(12)21-15-10-6-8-13(19)16(15)20-17(21)11(2)18/h4-11H,3H2,1-2H3
InChIKeyDHAQDGQZVLYJKH-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.78
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-4-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 63546689
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-(2-chloro-5-fluorophenyl)-4-fluorobenzimidazole
CID 107529661
4-chloro-2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 104837748
1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 82746511
4-chloro-2-(1-chloroethyl)-1-(2-chlorophenyl)benzimidazole
CID 104837537
1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790347
2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 61075050
1-(3-bromophenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790109
1-(4-bromo-3-fluorophenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 65437772
1-(3-bromo-4-fluorophenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 104780060
2-(1-chloroethyl)-1-cyclohexyl-4-fluorobenzimidazole
CID 54920356

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole (CID 60788519) is 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole is CCc1ccccc1-n1c(C(C)Cl)nc2c(F)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole?
The InChIKey is DHAQDGQZVLYJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-3-12-7-4-5-9-14(12)21-15-10-6-8-13(19)16(15)20-17(21)11(2)18/h4-11H,3H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole?
2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole has a molecular weight of 302.78 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole is sourced from PubChem (CID 60788519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).