2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide

C14H16F3NOS — CID 162552941

IUPAC2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide
SMILESCc1ccc(C#CS(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NOS/c1-10-5-6-11(7-8-20(2,3)4)9-12(10)18-13(19)14(15,16)17/h5-6,9H,1-4H3,(H,18,19)
InChIKeyPIAPOHSIGPCPGB-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.50
Rot. Bonds1

About 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide

2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide (PubChem CID 162552941) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide
PubChem CID162552941
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide
SMILESCc1ccc(C#CS(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NOS/c1-10-5-6-11(7-8-20(2,3)4)9-12(10)18-13(19)14(15,16)17/h5-6,9H,1-4H3,(H,18,19)
InChIKeyPIAPOHSIGPCPGB-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide (CID 162552941) is 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide is Cc1ccc(C#CS(C)(C)C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide?
The InChIKey is PIAPOHSIGPCPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NOS/c1-10-5-6-11(7-8-20(2,3)4)9-12(10)18-13(19)14(15,16)17/h5-6,9H,1-4H3,(H,18,19).
What are the key properties of 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide has a molecular weight of 303.35 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]acetamide is sourced from PubChem (CID 162552941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).