1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole

C18H14ClF3N2S — CID 70636956

IUPAC1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole
SMILESFC(F)(F)C(C(Sc1ccc(Cl)cc1)c1ccccc1)n1ccnc1
InChIInChI=1S/C18H14ClF3N2S/c19-14-6-8-15(9-7-14)25-16(13-4-2-1-3-5-13)17(18(20,21)22)24-11-10-23-12-24/h1-12,16-17H
InChIKeyVVLAVTLPXIUDBG-UHFFFAOYSA-N
MW382.84 g/mol
LogP6.17
Rot. Bonds5

About 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole

1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole (PubChem CID 70636956) has the molecular formula C18H14ClF3N2S and a molecular weight of 382.84 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole
PubChem CID70636956
Molecular FormulaC18H14ClF3N2S
Molecular Weight382.84 g/mol
Exact Mass382.05
IUPAC Name1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole
SMILESFC(F)(F)C(C(Sc1ccc(Cl)cc1)c1ccccc1)n1ccnc1
InChIInChI=1S/C18H14ClF3N2S/c19-14-6-8-15(9-7-14)25-16(13-4-2-1-3-5-13)17(18(20,21)22)24-11-10-23-12-24/h1-12,16-17H
InChIKeyVVLAVTLPXIUDBG-UHFFFAOYSA-N
XLogP6.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.84
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sulconazole
CID 5318
Butoconazole
CID 47472
1-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 6604421
(R)-butaconazole
CID 476416
1-benzyl-2-[(4-chlorobenzyl)thio]-1H-imidazole
CID 788065
1-(2-(((4-Chlorophenyl)methyl)sulfinyl)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
CID 177822
1-[2-(4-Chlorophenyl)sulfanylethyl]imidazole
CID 762587
1-[4-(4-Chlorophenyl)sulfanylbutyl]imidazole
CID 2922879
1-(5-chlorothiophen-2-yl)-2-(1H-imidazol-1-yl)-3-phenylpropane
CID 44579029
(S)-butoconazole
CID 476417
1H-Imidazole, 1-(2-((2-((4-chlorophenyl)thio)ethyl)thio)-2-(2,4-dichlorophenyl)ethyl)-
CID 3054921
1-[1-[(5-Chloro-2-thienyl)methyl]-2-(4-phenylphenyl)ethyl]imidazole
CID 44579028

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole (CID 70636956) is 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole is FC(F)(F)C(C(Sc1ccc(Cl)cc1)c1ccccc1)n1ccnc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole?
The InChIKey is VVLAVTLPXIUDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2S/c19-14-6-8-15(9-7-14)25-16(13-4-2-1-3-5-13)17(18(20,21)22)24-11-10-23-12-24/h1-12,16-17H.
What are the key properties of 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole?
1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole has a molecular weight of 382.84 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoro-3-phenylpropan-2-yl]imidazole is sourced from PubChem (CID 70636956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).