ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate

C14H15F3N2O2S — CID 4123638

IUPACethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCCOC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2S/c1-2-21-13(20)19-8-7-18-12(19)22-9-10-3-5-11(6-4-10)14(15,16)17/h3-6H,2,7-9H2,1H3
InChIKeyPQQAEAAQYIKGRP-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.77
Rot. Bonds3

About ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate

ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 4123638) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID4123638
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCCOC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2S/c1-2-21-13(20)19-8-7-18-12(19)22-9-10-3-5-11(6-4-10)14(15,16)17/h3-6H,2,7-9H2,1H3
InChIKeyPQQAEAAQYIKGRP-UHFFFAOYSA-N
XLogP3.77
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate (CID 4123638) is ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate is CCOC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is PQQAEAAQYIKGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c1-2-21-13(20)19-8-7-18-12(19)22-9-10-3-5-11(6-4-10)14(15,16)17/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate?
ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 4123638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).