5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide

C11H11F4NOS — CID 66276106

IUPAC5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
SMILESCC(OCc1ccc(F)cc1C(N)=S)C(F)(F)F
InChIInChI=1S/C11H11F4NOS/c1-6(11(13,14)15)17-5-7-2-3-8(12)4-9(7)10(16)18/h2-4,6H,5H2,1H3,(H2,16,18)
InChIKeyWXAAGFMSDQGENE-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.93
Rot. Bonds4

About 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide

5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide (PubChem CID 66276106) has the molecular formula C11H11F4NOS and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
PubChem CID66276106
Molecular FormulaC11H11F4NOS
Molecular Weight281.27 g/mol
Exact Mass281.05
IUPAC Name5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
SMILESCC(OCc1ccc(F)cc1C(N)=S)C(F)(F)F
InChIInChI=1S/C11H11F4NOS/c1-6(11(13,14)15)17-5-7-2-3-8(12)4-9(7)10(16)18/h2-4,6H,5H2,1H3,(H2,16,18)
InChIKeyWXAAGFMSDQGENE-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.93
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

5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276332
2-bromo-4-fluoro-1-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276998
3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 102666621
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
CID 82826599
2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64744378
5-fluoro-2-[(2-methylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 63293075

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide (CID 66276106) is 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide is CC(OCc1ccc(F)cc1C(N)=S)C(F)(F)F.
What is the InChIKey of 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The InChIKey is WXAAGFMSDQGENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NOS/c1-6(11(13,14)15)17-5-7-2-3-8(12)4-9(7)10(16)18/h2-4,6H,5H2,1H3,(H2,16,18).
What are the key properties of 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide has a molecular weight of 281.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide is sourced from PubChem (CID 66276106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).