1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole

C21H16F6N2S — CID 145150600

IUPAC1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole
SMILESCCCc1c(-c2nc3cc(C(F)(F)F)ccc3n2C)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H16F6N2S/c1-3-4-14-13-7-5-12(21(25,26)27)10-17(13)30-18(14)19-28-15-9-11(20(22,23)24)6-8-16(15)29(19)2/h5-10H,3-4H2,1-2H3
InChIKeyDTDXYTUCEISOJA-UHFFFAOYSA-N
MW442.43 g/mol
LogP7.45
Rot. Bonds3

About 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole

1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole (PubChem CID 145150600) has the molecular formula C21H16F6N2S and a molecular weight of 442.43 g/mol. Its IUPAC name is 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole
PubChem CID145150600
Molecular FormulaC21H16F6N2S
Molecular Weight442.43 g/mol
Exact Mass442.09
IUPAC Name1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole
SMILESCCCc1c(-c2nc3cc(C(F)(F)F)ccc3n2C)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H16F6N2S/c1-3-4-14-13-7-5-12(21(25,26)27)10-17(13)30-18(14)19-28-15-9-11(20(22,23)24)6-8-16(15)29(19)2/h5-10H,3-4H2,1-2H3
InChIKeyDTDXYTUCEISOJA-UHFFFAOYSA-N
XLogP7.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole (CID 145150600) is 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole is CCCc1c(-c2nc3cc(C(F)(F)F)ccc3n2C)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole?
The InChIKey is DTDXYTUCEISOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2S/c1-3-4-14-13-7-5-12(21(25,26)27)10-17(13)30-18(14)19-28-15-9-11(20(22,23)24)6-8-16(15)29(19)2/h5-10H,3-4H2,1-2H3.
What are the key properties of 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole?
1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole has a molecular weight of 442.43 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 145150600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).