2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C12H11F3N2OS — CID 8967852

IUPAC2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ccccc1CSCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)8-17-11(18)7-19-6-10-4-2-1-3-9(10)5-16/h1-4H,6-8H2,(H,17,18)
InChIKeyIRFOSGZBRWIQPP-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.47
Rot. Bonds5

About 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 8967852) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID8967852
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ccccc1CSCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)8-17-11(18)7-19-6-10-4-2-1-3-9(10)5-16/h1-4H,6-8H2,(H,17,18)
InChIKeyIRFOSGZBRWIQPP-UHFFFAOYSA-N
XLogP2.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 8967350
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967300
2-[(2-cyanophenyl)methylsulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 8967517
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 8967810
2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 71933095
2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile
CID 82178449

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 8967852) is 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is N#Cc1ccccc1CSCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IRFOSGZBRWIQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c13-12(14,15)8-17-11(18)7-19-6-10-4-2-1-3-9(10)5-16/h1-4H,6-8H2,(H,17,18).
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 288.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 8967852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).