[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate

C21H26F3NO2S — CID 143124558

IUPAC[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate
SMILESCCCCCC(CC)CNC(=O)OC(c1ccsc1)c1cc(F)c(F)cc1F
InChIInChI=1S/C21H26F3NO2S/c1-3-5-6-7-14(4-2)12-25-21(26)27-20(15-8-9-28-13-15)16-10-18(23)19(24)11-17(16)22/h8-11,13-14,20H,3-7,12H2,1-2H3,(H,25,26)
InChIKeyUQCQHNBMWRHNED-UHFFFAOYSA-N
MW413.51 g/mol
LogP6.59
Rot. Bonds10

About [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate

[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate (PubChem CID 143124558) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate.

Molecular Properties

Compound Name[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate
PubChem CID143124558
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate
SMILESCCCCCC(CC)CNC(=O)OC(c1ccsc1)c1cc(F)c(F)cc1F
InChIInChI=1S/C21H26F3NO2S/c1-3-5-6-7-14(4-2)12-25-21(26)27-20(15-8-9-28-13-15)16-10-18(23)19(24)11-17(16)22/h8-11,13-14,20H,3-7,12H2,1-2H3,(H,25,26)
InChIKeyUQCQHNBMWRHNED-UHFFFAOYSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate?
The IUPAC name of [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate (CID 143124558) is [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate.
What is the SMILES notation for [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate?
The canonical SMILES for [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate is CCCCCC(CC)CNC(=O)OC(c1ccsc1)c1cc(F)c(F)cc1F.
What is the InChIKey of [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate?
The InChIKey is UQCQHNBMWRHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S/c1-3-5-6-7-14(4-2)12-25-21(26)27-20(15-8-9-28-13-15)16-10-18(23)19(24)11-17(16)22/h8-11,13-14,20H,3-7,12H2,1-2H3,(H,25,26).
What are the key properties of [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate?
[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate has a molecular weight of 413.51 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate is sourced from PubChem (CID 143124558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).