2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide

C13H16F3NOS — CID 65247944

IUPAC2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
SMILESCC(C)(CCOc1cccc(C(F)(F)F)c1)C(N)=S
InChIInChI=1S/C13H16F3NOS/c1-12(2,11(17)19)6-7-18-10-5-3-4-9(8-10)13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H2,17,19)
InChIKeyWZXGDRBTCKWFAO-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.79
Rot. Bonds5

About 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide

2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide (PubChem CID 65247944) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
PubChem CID65247944
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
SMILESCC(C)(CCOc1cccc(C(F)(F)F)c1)C(N)=S
InChIInChI=1S/C13H16F3NOS/c1-12(2,11(17)19)6-7-18-10-5-3-4-9(8-10)13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H2,17,19)
InChIKeyWZXGDRBTCKWFAO-UHFFFAOYSA-N
XLogP3.79
TPSA35.25 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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
2,2-dimethyl-5-[3-(trifluoromethyl)phenoxy]pentan-1-amine
CID 65256118
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
5-(3-ethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259910
4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
CID 65248120
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
1-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 150416186
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide (CID 65247944) is 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide is CC(C)(CCOc1cccc(C(F)(F)F)c1)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide?
The InChIKey is WZXGDRBTCKWFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-12(2,11(17)19)6-7-18-10-5-3-4-9(8-10)13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H2,17,19).
What are the key properties of 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide?
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide has a molecular weight of 291.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide is sourced from PubChem (CID 65247944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).