2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate

C13H15ClF3NO2S — CID 56583652

IUPAC2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate
SMILESCC(SCCNC(=O)OCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C13H15ClF3NO2S/c1-9(10-4-2-3-5-11(10)14)21-7-6-18-12(19)20-8-13(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyAUNUWAQVUPUFHY-UHFFFAOYSA-N
MW341.78 g/mol
LogP4.42
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate (PubChem CID 56583652) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate
PubChem CID56583652
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate
SMILESCC(SCCNC(=O)OCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C13H15ClF3NO2S/c1-9(10-4-2-3-5-11(10)14)21-7-6-18-12(19)20-8-13(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyAUNUWAQVUPUFHY-UHFFFAOYSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-methylacetamide
CID 848434
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 2217851
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 2804916
ethyl N-[2-(2-chloro-6-fluorophenyl)ethyl]carbamate
CID 2804989
N-{2-[(2-chlorobenzyl)thio]ethyl}acetamide
CID 2284387
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)acetamide
CID 2236434
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid
CID 19939253
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]formamide
CID 58958400
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]ethyl carbamate
CID 70141275
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-ethylacetamide
CID 967664
1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate
CID 2805336
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methoxypropyl)acetamide
CID 3922575

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate (CID 56583652) is 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate is CC(SCCNC(=O)OCC(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate?
The InChIKey is AUNUWAQVUPUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c1-9(10-4-2-3-5-11(10)14)21-7-6-18-12(19)20-8-13(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate has a molecular weight of 341.78 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 56583652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).