2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

C15H20F3NOS — CID 86998537

IUPAC2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSCc1ccccc1
InChIInChI=1S/C15H20F3NOS/c1-12(2)8-19(11-15(16,17)18)14(20)10-21-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyYCDXGNVBZFCZKF-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.97
Rot. Bonds7

About 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 86998537) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID86998537
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSCc1ccccc1
InChIInChI=1S/C15H20F3NOS/c1-12(2)8-19(11-15(16,17)18)14(20)10-21-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyYCDXGNVBZFCZKF-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(aminomethyl)phenyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81312040
3-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60947544
2-tert-butylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78877747
N-(2-hydroxyethyl)-2-[(4-methylphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103915456
3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 62230601
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
CID 60779427
N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 51099484
3-(3-aminophenyl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 80694736
2-amino-N-(2-methylpropyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62488944
N-acetyl-2-benzylsulfanyl-N-methylacetamide
CID 20540314
4-amino-N-benzyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 81075244
2-methyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 114897580

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 86998537) is 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YCDXGNVBZFCZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-12(2)8-19(11-15(16,17)18)14(20)10-21-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 319.39 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 86998537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).