5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide

C12H13F4NOS — CID 102747160

IUPAC5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
SMILESNC(=S)CCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NOS/c13-10-5-4-8(7-9(10)12(14,15)16)18-6-2-1-3-11(17)19/h4-5,7H,1-3,6H2,(H2,17,19)
InChIKeyUXMFMUYCHXHMTM-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.68
Rot. Bonds6

About 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide

5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide (PubChem CID 102747160) has the molecular formula C12H13F4NOS and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
PubChem CID102747160
Molecular FormulaC12H13F4NOS
Molecular Weight295.30 g/mol
Exact Mass295.07
IUPAC Name5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
SMILESNC(=S)CCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NOS/c13-10-5-4-8(7-9(10)12(14,15)16)18-6-2-1-3-11(17)19/h4-5,7H,1-3,6H2,(H2,17,19)
InChIKeyUXMFMUYCHXHMTM-UHFFFAOYSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-3-(trifluoromethyl)phenoxy]butanimidamide
CID 102747213
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
5-[4-(trifluoromethyl)phenoxy]pentanethioamide
CID 54966496
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide
CID 102747732
4-(4-fluorophenoxy)butanethioamide
CID 24702572
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
2,2,2-trifluoro-N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 102747534
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
CID 164576758
4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320848
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride
CID 164576757

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide (CID 102747160) is 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide is NC(=S)CCCCOc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide?
The InChIKey is UXMFMUYCHXHMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NOS/c13-10-5-4-8(7-9(10)12(14,15)16)18-6-2-1-3-11(17)19/h4-5,7H,1-3,6H2,(H2,17,19).
What are the key properties of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide?
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide has a molecular weight of 295.30 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide is sourced from PubChem (CID 102747160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).