2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide

C18H15F6NOS2 — CID 162663145

IUPAC2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
SMILESNC(=O)C(SCc1cccc(C(F)(F)F)c1)SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6NOS2/c19-17(20,21)13-5-1-3-11(7-13)9-27-16(15(25)26)28-10-12-4-2-6-14(8-12)18(22,23)24/h1-8,16H,9-10H2,(H2,25,26)
InChIKeyRTJZXKGRXRTQIJ-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.70
Rot. Bonds7

About 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide

2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide (PubChem CID 162663145) has the molecular formula C18H15F6NOS2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide.

Molecular Properties

Compound Name2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
PubChem CID162663145
Molecular FormulaC18H15F6NOS2
Molecular Weight439.45 g/mol
Exact Mass439.05
IUPAC Name2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
SMILESNC(=O)C(SCc1cccc(C(F)(F)F)c1)SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6NOS2/c19-17(20,21)13-5-1-3-11(7-13)9-27-16(15(25)26)28-10-12-4-2-6-14(8-12)18(22,23)24/h1-8,16H,9-10H2,(H2,25,26)
InChIKeyRTJZXKGRXRTQIJ-UHFFFAOYSA-N
XLogP5.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide?
The IUPAC name of 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide (CID 162663145) is 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide.
What is the SMILES notation for 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide?
The canonical SMILES for 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide is NC(=O)C(SCc1cccc(C(F)(F)F)c1)SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide?
The InChIKey is RTJZXKGRXRTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NOS2/c19-17(20,21)13-5-1-3-11(7-13)9-27-16(15(25)26)28-10-12-4-2-6-14(8-12)18(22,23)24/h1-8,16H,9-10H2,(H2,25,26).
What are the key properties of 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide?
2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide has a molecular weight of 439.45 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide is sourced from PubChem (CID 162663145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).