2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide

C12H13F4NO2S — CID 61490971

IUPAC2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H13F4NO2S/c13-8-3-1-4-9(10(8)11(17)20)19-6-2-5-18-7-12(14,15)16/h1,3-4H,2,5-7H2,(H2,17,20)
InChIKeyLYEUOIBEDQBUGR-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.81
Rot. Bonds7

About 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide

2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide (PubChem CID 61490971) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
PubChem CID61490971
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC Name2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H13F4NO2S/c13-8-3-1-4-9(10(8)11(17)20)19-6-2-5-18-7-12(14,15)16/h1,3-4H,2,5-7H2,(H2,17,20)
InChIKeyLYEUOIBEDQBUGR-UHFFFAOYSA-N
XLogP2.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444
2-fluoro-6-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 64566908
2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
CID 54937287
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
1-[3-(2,2,2-trifluoroethoxy)propoxy]naphthalene
CID 64764413
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
CID 80740396
3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate
CID 81395083
3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
CID 43609488
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 61491136
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide (CID 61490971) is 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide is NC(=S)c1c(F)cccc1OCCCOCC(F)(F)F.
What is the InChIKey of 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide?
The InChIKey is LYEUOIBEDQBUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2S/c13-8-3-1-4-9(10(8)11(17)20)19-6-2-5-18-7-12(14,15)16/h1,3-4H,2,5-7H2,(H2,17,20).
What are the key properties of 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide?
2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide has a molecular weight of 311.30 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide is sourced from PubChem (CID 61490971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).