2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C12H12Cl2F3NOS — CID 78865116

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2F3NOS/c1-18(7-12(15,16)17)11(19)6-20-5-8-2-3-9(13)10(14)4-8/h2-4H,5-7H2,1H3
InChIKeyWVNIGEWCVRPLKO-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.25
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78865116) has the molecular formula C12H12Cl2F3NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78865116
Molecular FormulaC12H12Cl2F3NOS
Molecular Weight346.20 g/mol
Exact Mass345.00
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2F3NOS/c1-18(7-12(15,16)17)11(19)6-20-5-8-2-3-9(13)10(14)4-8/h2-4H,5-7H2,1H3
InChIKeyWVNIGEWCVRPLKO-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 78865116) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(F)(F)F)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WVNIGEWCVRPLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3NOS/c1-18(7-12(15,16)17)11(19)6-20-5-8-2-3-9(13)10(14)4-8/h2-4H,5-7H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 346.20 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78865116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).