2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate

C18H20F3N3O4S — CID 56529245

IUPAC2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C18H20F3N3O4S/c1-2-24-13(12-3-4-14-15(9-12)27-7-6-26-14)10-23-16(24)29-8-5-22-17(25)28-11-18(19,20)21/h3-4,9-10H,2,5-8,11H2,1H3,(H,22,25)
InChIKeyDWYZHIDMHRBQDV-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.72
Rot. Bonds7

About 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate

2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate (PubChem CID 56529245) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
PubChem CID56529245
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C18H20F3N3O4S/c1-2-24-13(12-3-4-14-15(9-12)27-7-6-26-14)10-23-16(24)29-8-5-22-17(25)28-11-18(19,20)21/h3-4,9-10H,2,5-8,11H2,1H3,(H,22,25)
InChIKeyDWYZHIDMHRBQDV-UHFFFAOYSA-N
XLogP3.72
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate (CID 56529245) is 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate?
The InChIKey is DWYZHIDMHRBQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-2-24-13(12-3-4-14-15(9-12)27-7-6-26-14)10-23-16(24)29-8-5-22-17(25)28-11-18(19,20)21/h3-4,9-10H,2,5-8,11H2,1H3,(H,22,25).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate has a molecular weight of 431.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate is sourced from PubChem (CID 56529245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).