2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide

C8H14F3NOS — CID 21026487

IUPAC2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
SMILESCC(C)CSCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-6(2)5-14-4-3-12-7(13)8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyMKEVLEDCMSYACX-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.05
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide (PubChem CID 21026487) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
PubChem CID21026487
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
SMILESCC(C)CSCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-6(2)5-14-4-3-12-7(13)8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyMKEVLEDCMSYACX-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide (CID 21026487) is 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide is CC(C)CSCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide?
The InChIKey is MKEVLEDCMSYACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c1-6(2)5-14-4-3-12-7(13)8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide has a molecular weight of 229.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 21026487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).