3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide

C13H16F3NOS — CID 162676787

IUPAC3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide
SMILESCC(C)C(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C13H16F3NOS/c1-8(2)11(12(17)18)19-7-9-4-3-5-10(6-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H2,17,18)
InChIKeyFICPESGQDXBADQ-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.45
Rot. Bonds5

About 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide

3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide (PubChem CID 162676787) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide
PubChem CID162676787
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide
SMILESCC(C)C(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C13H16F3NOS/c1-8(2)11(12(17)18)19-7-9-4-3-5-10(6-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H2,17,18)
InChIKeyFICPESGQDXBADQ-UHFFFAOYSA-N
XLogP3.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide?
The IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide (CID 162676787) is 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide.
What is the SMILES notation for 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide?
The canonical SMILES for 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide is CC(C)C(SCc1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide?
The InChIKey is FICPESGQDXBADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-8(2)11(12(17)18)19-7-9-4-3-5-10(6-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H2,17,18).
What are the key properties of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide?
3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide has a molecular weight of 291.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide is sourced from PubChem (CID 162676787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).