3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene

C30H41F3N2O2S — CID 143820664

IUPAC3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene
SMILESCCCC(Sc1ccc2c(c1)nc(C(C)(C)C)n2CCCC(F)(F)F)C(C)=O.CCc1ccccc1OC
InChIInChI=1S/C21H29F3N2OS.C9H12O/c1-6-8-18(14(2)27)28-15-9-10-17-16(13-15)25-19(20(3,4)5)26(17)12-7-11-21(22,23)24;1-3-8-6-4-5-7-9(8)10-2/h9-10,13,18H,6-8,11-12H2,1-5H3;4-7H,3H2,1-2H3
InChIKeyGHVLFYYOCVDZQE-UHFFFAOYSA-N
MW550.73 g/mol
LogP8.78
Rot. Bonds10

About 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene

3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene (PubChem CID 143820664) has the molecular formula C30H41F3N2O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene.

Molecular Properties

Compound Name3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene
PubChem CID143820664
Molecular FormulaC30H41F3N2O2S
Molecular Weight550.73 g/mol
Exact Mass550.28
IUPAC Name3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene
SMILESCCCC(Sc1ccc2c(c1)nc(C(C)(C)C)n2CCCC(F)(F)F)C(C)=O.CCc1ccccc1OC
InChIInChI=1S/C21H29F3N2OS.C9H12O/c1-6-8-18(14(2)27)28-15-9-10-17-16(13-15)25-19(20(3,4)5)26(17)12-7-11-21(22,23)24;1-3-8-6-4-5-7-9(8)10-2/h9-10,13,18H,6-8,11-12H2,1-5H3;4-7H,3H2,1-2H3
InChIKeyGHVLFYYOCVDZQE-UHFFFAOYSA-N
XLogP8.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole
CID 42642403
2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 42642404
2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole
CID 42642517
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine
CID 162586640
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
CID 163540483
3-(2-tert-butyl-5,6-dimethoxybenzimidazol-1-yl)propan-1-ol
CID 82149576
2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole
CID 42642623
N-[[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969493
2-tert-butyl-1-(5-methylhexyl)benzimidazol-5-amine
CID 115326894
2-(2-tert-butyl-5,6-dimethoxybenzimidazol-1-yl)ethanol
CID 82149367
4-(2-tert-butylbenzimidazol-1-yl)butan-1-amine
CID 82144558

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene?
The IUPAC name of 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene (CID 143820664) is 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene.
What is the SMILES notation for 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene?
The canonical SMILES for 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene is CCCC(Sc1ccc2c(c1)nc(C(C)(C)C)n2CCCC(F)(F)F)C(C)=O.CCc1ccccc1OC.
What is the InChIKey of 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene?
The InChIKey is GHVLFYYOCVDZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2OS.C9H12O/c1-6-8-18(14(2)27)28-15-9-10-17-16(13-15)25-19(20(3,4)5)26(17)12-7-11-21(22,23)24;1-3-8-6-4-5-7-9(8)10-2/h9-10,13,18H,6-8,11-12H2,1-5H3;4-7H,3H2,1-2H3.
What are the key properties of 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene?
3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene has a molecular weight of 550.73 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]sulfanylhexan-2-one;1-ethyl-2-methoxybenzene is sourced from PubChem (CID 143820664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).