2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole

C22H20F2N2O — CID 68770008

IUPAC2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole
SMILESCOc1cccc(F)c1-c1ccc2nc(C=CC3CC=C(F)CC3)[nH]c2c1
InChIInChI=1S/C22H20F2N2O/c1-27-20-4-2-3-17(24)22(20)15-8-11-18-19(13-15)26-21(25-18)12-7-14-5-9-16(23)10-6-14/h2-4,7-9,11-14H,5-6,10H2,1H3,(H,25,26)
InChIKeyGDWTYPCUVHVTJB-UHFFFAOYSA-N
MW366.41 g/mol
LogP6.04
Rot. Bonds4

About 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole

2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole (PubChem CID 68770008) has the molecular formula C22H20F2N2O and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole
PubChem CID68770008
Molecular FormulaC22H20F2N2O
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole
SMILESCOc1cccc(F)c1-c1ccc2nc(C=CC3CC=C(F)CC3)[nH]c2c1
InChIInChI=1S/C22H20F2N2O/c1-27-20-4-2-3-17(24)22(20)15-8-11-18-19(13-15)26-21(25-18)12-7-14-5-9-16(23)10-6-14/h2-4,7-9,11-14H,5-6,10H2,1H3,(H,25,26)
InChIKeyGDWTYPCUVHVTJB-UHFFFAOYSA-N
XLogP6.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole (CID 68770008) is 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole is COc1cccc(F)c1-c1ccc2nc(C=CC3CC=C(F)CC3)[nH]c2c1.
What is the InChIKey of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole?
The InChIKey is GDWTYPCUVHVTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O/c1-27-20-4-2-3-17(24)22(20)15-8-11-18-19(13-15)26-21(25-18)12-7-14-5-9-16(23)10-6-14/h2-4,7-9,11-14H,5-6,10H2,1H3,(H,25,26).
What are the key properties of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole?
2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole has a molecular weight of 366.41 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 68770008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).