2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol

C16H17Cl2F3N2OS — CID 22130167

IUPAC2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol
SMILESCC(C)c1nc(CCO)n(CC(F)(F)F)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H17Cl2F3N2OS/c1-9(2)14-15(25-12-6-10(17)5-11(18)7-12)23(8-16(19,20)21)13(22-14)3-4-24/h5-7,9,24H,3-4,8H2,1-2H3
InChIKeyAJESAJUZFRJNSF-UHFFFAOYSA-N
MW413.29 g/mol
LogP5.56
Rot. Bonds6

About 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol

2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol (PubChem CID 22130167) has the molecular formula C16H17Cl2F3N2OS and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol
PubChem CID22130167
Molecular FormulaC16H17Cl2F3N2OS
Molecular Weight413.29 g/mol
Exact Mass412.04
IUPAC Name2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol
SMILESCC(C)c1nc(CCO)n(CC(F)(F)F)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H17Cl2F3N2OS/c1-9(2)14-15(25-12-6-10(17)5-11(18)7-12)23(8-16(19,20)21)13(22-14)3-4-24/h5-7,9,24H,3-4,8H2,1-2H3
InChIKeyAJESAJUZFRJNSF-UHFFFAOYSA-N
XLogP5.56
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol?
The IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol (CID 22130167) is 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol?
The canonical SMILES for 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol is CC(C)c1nc(CCO)n(CC(F)(F)F)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol?
The InChIKey is AJESAJUZFRJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2OS/c1-9(2)14-15(25-12-6-10(17)5-11(18)7-12)23(8-16(19,20)21)13(22-14)3-4-24/h5-7,9,24H,3-4,8H2,1-2H3.
What are the key properties of 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol?
2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol has a molecular weight of 413.29 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol is sourced from PubChem (CID 22130167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).