1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole

C14H15F3N2OS — CID 52709548

IUPAC1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole
SMILESCCn1ccnc1SCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N2OS/c1-2-19-7-6-18-13(19)21-9-11-4-3-5-12(8-11)20-10-14(15,16)17/h3-8H,2,9-10H2,1H3
InChIKeyJDZLQFZMMCQPHB-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.14
Rot. Bonds6

About 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole

1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole (PubChem CID 52709548) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole
PubChem CID52709548
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole
SMILESCCn1ccnc1SCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N2OS/c1-2-19-7-6-18-13(19)21-9-11-4-3-5-12(8-11)20-10-14(15,16)17/h3-8H,2,9-10H2,1H3
InChIKeyJDZLQFZMMCQPHB-UHFFFAOYSA-N
XLogP4.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole?
The IUPAC name of 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole (CID 52709548) is 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole.
What is the SMILES notation for 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole?
The canonical SMILES for 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole is CCn1ccnc1SCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole?
The InChIKey is JDZLQFZMMCQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-2-19-7-6-18-13(19)21-9-11-4-3-5-12(8-11)20-10-14(15,16)17/h3-8H,2,9-10H2,1H3.
What are the key properties of 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole?
1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole has a molecular weight of 316.35 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]imidazole is sourced from PubChem (CID 52709548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).