2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole

C16H14ClFN2O — CID 89433855

IUPAC2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole
SMILESCOc1ccc(C(C)c2nc3ccc(F)cc3[nH]2)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-9(10-3-6-15(21-2)12(17)7-10)16-19-13-5-4-11(18)8-14(13)20-16/h3-9H,1-2H3,(H,19,20)
InChIKeyVXEUFWWXFUDNHZ-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.52
Rot. Bonds3

About 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole

2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole (PubChem CID 89433855) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole
PubChem CID89433855
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole
SMILESCOc1ccc(C(C)c2nc3ccc(F)cc3[nH]2)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-9(10-3-6-15(21-2)12(17)7-10)16-19-13-5-4-11(18)8-14(13)20-16/h3-9H,1-2H3,(H,19,20)
InChIKeyVXEUFWWXFUDNHZ-UHFFFAOYSA-N
XLogP4.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole (CID 89433855) is 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole is COc1ccc(C(C)c2nc3ccc(F)cc3[nH]2)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole?
The InChIKey is VXEUFWWXFUDNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-9(10-3-6-15(21-2)12(17)7-10)16-19-13-5-4-11(18)8-14(13)20-16/h3-9H,1-2H3,(H,19,20).
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole?
2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole has a molecular weight of 304.75 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 89433855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).