4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride

C17H14Cl3F3N2S — CID 13116877

IUPAC4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.FC(F)(F)CSC1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C17H13Cl2F3N2S.ClH/c18-12-5-1-10(2-6-12)14-15(11-3-7-13(19)8-4-11)24-16(23-14)25-9-17(20,21)22;/h1-8,14-15H,9H2,(H,23,24);1H
InChIKeyPYXQXGAJJLEBBA-UHFFFAOYSA-N
MW441.73 g/mol
LogP6.45
Rot. Bonds3

About 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride

4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 13116877) has the molecular formula C17H14Cl3F3N2S and a molecular weight of 441.73 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID13116877
Molecular FormulaC17H14Cl3F3N2S
Molecular Weight441.73 g/mol
Exact Mass439.99
IUPAC Name4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.FC(F)(F)CSC1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C17H13Cl2F3N2S.ClH/c18-12-5-1-10(2-6-12)14-15(11-3-7-13(19)8-4-11)24-16(23-14)25-9-17(20,21)22;/h1-8,14-15H,9H2,(H,23,24);1H
InChIKeyPYXQXGAJJLEBBA-UHFFFAOYSA-N
XLogP6.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.73
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4s,5r)-4,5-Bis(4-Chlorophenyl)-2-Methyl-4,5-Dihydro-1h-Imidazole
CID 71816470
Thiazolamine, 4,5-dihydro-N-((4-chlorophenyl)methyl)-
CID 1214898
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
CID 10743562
1-Benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 40432178
(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11257996
4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole
CID 13116876
(4S,5R)-2-(4-chlorophenyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 13371532
N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 25002899
N-[1-(3-chloro-2-fluorophenyl)-2-phenylethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 44232125
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913564
N-[2-(3-chloro-5-fluorophenyl)-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223264
N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223273

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride (CID 13116877) is 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride is Cl.FC(F)(F)CSC1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is PYXQXGAJJLEBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2S.ClH/c18-12-5-1-10(2-6-12)14-15(11-3-7-13(19)8-4-11)24-16(23-14)25-9-17(20,21)22;/h1-8,14-15H,9H2,(H,23,24);1H.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride?
4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 441.73 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 13116877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).