2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate

C12H12Cl2F3NO2S — CID 56583684

IUPAC2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)OCC(F)(F)F
InChIInChI=1S/C12H12Cl2F3NO2S/c13-9-2-1-3-10(14)8(9)6-21-5-4-18-11(19)20-7-12(15,16)17/h1-3H,4-7H2,(H,18,19)
InChIKeyJLQHYFWLLHUIPX-UHFFFAOYSA-N
MW362.20 g/mol
LogP4.52
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate (PubChem CID 56583684) has the molecular formula C12H12Cl2F3NO2S and a molecular weight of 362.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate
PubChem CID56583684
Molecular FormulaC12H12Cl2F3NO2S
Molecular Weight362.20 g/mol
Exact Mass360.99
IUPAC Name2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)OCC(F)(F)F
InChIInChI=1S/C12H12Cl2F3NO2S/c13-9-2-1-3-10(14)8(9)6-21-5-4-18-11(19)20-7-12(15,16)17/h1-3H,4-7H2,(H,18,19)
InChIKeyJLQHYFWLLHUIPX-UHFFFAOYSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate
CID 162663724
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 2217851
tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate
CID 162649255
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid
CID 19939253
N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide
CID 53875900
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]formamide
CID 58958400
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]ethyl carbamate
CID 70141275
N-[2-[(3,5-dichlorophenyl)methylsulfanyl]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 118982021
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
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 56046661
2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate
CID 56529170

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate (CID 56583684) is 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate is O=C(NCCSCc1c(Cl)cccc1Cl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate?
The InChIKey is JLQHYFWLLHUIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3NO2S/c13-9-2-1-3-10(14)8(9)6-21-5-4-18-11(19)20-7-12(15,16)17/h1-3H,4-7H2,(H,18,19).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate has a molecular weight of 362.20 g/mol, XLogP of 4.52, 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-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 56583684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).