2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole

C18H13F7N2O2 — CID 10740892

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(C(F)(F)C(F)(F)C(F)(F)F)nc3ccc(OC)cc32)cc1
InChIInChI=1S/C18H13F7N2O2/c1-28-11-5-3-10(4-6-11)27-14-9-12(29-2)7-8-13(14)26-15(27)16(19,20)17(21,22)18(23,24)25/h3-9H,1-2H3
InChIKeyFCTQQLRIFYKQHC-UHFFFAOYSA-N
MW422.30 g/mol
LogP5.33
Rot. Bonds5

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole

2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole (PubChem CID 10740892) has the molecular formula C18H13F7N2O2 and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole
PubChem CID10740892
Molecular FormulaC18H13F7N2O2
Molecular Weight422.30 g/mol
Exact Mass422.09
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(C(F)(F)C(F)(F)C(F)(F)F)nc3ccc(OC)cc32)cc1
InChIInChI=1S/C18H13F7N2O2/c1-28-11-5-3-10(4-6-11)27-14-9-12(29-2)7-8-13(14)26-15(27)16(19,20)17(21,22)18(23,24)25/h3-9H,1-2H3
InChIKeyFCTQQLRIFYKQHC-UHFFFAOYSA-N
XLogP5.33
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-methyl-1-(4-methylphenyl)benzimidazole
CID 155921327
2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 84810462
1-(4-ethoxyphenyl)-6-fluoro-2-(trifluoromethyl)benzimidazole
CID 164670438
5-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide
CID 69439927
3-methoxy-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 11619091
7-methoxy-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 12737162
CID 101485462
CID 101485462
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
6-fluoro-1-(4-methylphenyl)-2-(trifluoromethyl)benzimidazole
CID 164670426
7-methoxy-5-(4-methoxyphenyl)-3-(4-methoxyphenyl)iminophenazin-2-amine
CID 134878886
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-6-methoxybenzimidazole
CID 104780055
(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium
CID 59296701

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole (CID 10740892) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole is COc1ccc(-n2c(C(F)(F)C(F)(F)C(F)(F)F)nc3ccc(OC)cc32)cc1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole?
The InChIKey is FCTQQLRIFYKQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7N2O2/c1-28-11-5-3-10(4-6-11)27-14-9-12(29-2)7-8-13(14)26-15(27)16(19,20)17(21,22)18(23,24)25/h3-9H,1-2H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole has a molecular weight of 422.30 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole is sourced from PubChem (CID 10740892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).