2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide

C11H12F3NOS — CID 43175370

IUPAC2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
SMILESCC(COc1ccc(C(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C11H12F3NOS/c1-7(10(15)17)6-16-9-4-2-8(3-5-9)11(12,13)14/h2-5,7H,6H2,1H3,(H2,15,17)
InChIKeyDHRHNGXQWSHDMH-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.01
Rot. Bonds4

About 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide

2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide (PubChem CID 43175370) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
PubChem CID43175370
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
SMILESCC(COc1ccc(C(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C11H12F3NOS/c1-7(10(15)17)6-16-9-4-2-8(3-5-9)11(12,13)14/h2-5,7H,6H2,1H3,(H2,15,17)
InChIKeyDHRHNGXQWSHDMH-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.01
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

3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
5-[4-(trifluoromethyl)phenoxy]pentanethioamide
CID 54966496
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide
CID 43607868
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 133154764
1-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)phenoxy]ethanol
CID 117240158
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol
CID 117236902
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide?
The IUPAC name of 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide (CID 43175370) is 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide.
What is the SMILES notation for 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide?
The canonical SMILES for 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide is CC(COc1ccc(C(F)(F)F)cc1)C(N)=S.
What is the InChIKey of 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide?
The InChIKey is DHRHNGXQWSHDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c1-7(10(15)17)6-16-9-4-2-8(3-5-9)11(12,13)14/h2-5,7H,6H2,1H3,(H2,15,17).
What are the key properties of 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide?
2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide has a molecular weight of 263.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide is sourced from PubChem (CID 43175370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).