5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide

C12H13F4NOS — CID 82788247

IUPAC5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COCCCC(F)(F)F
InChIInChI=1S/C12H13F4NOS/c13-9-3-2-8(10(6-9)11(17)19)7-18-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7H2,(H2,17,19)
InChIKeyXCUSLSYUTPLXKV-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.32
Rot. Bonds6

About 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide

5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide (PubChem CID 82788247) has the molecular formula C12H13F4NOS and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
PubChem CID82788247
Molecular FormulaC12H13F4NOS
Molecular Weight295.30 g/mol
Exact Mass295.07
IUPAC Name5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COCCCC(F)(F)F
InChIInChI=1S/C12H13F4NOS/c13-9-3-2-8(10(6-9)11(17)19)7-18-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7H2,(H2,17,19)
InChIKeyXCUSLSYUTPLXKV-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
CID 82787646
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276106
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
CID 82826599
5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide
CID 63293162
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82782588
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide
CID 64766178

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide (CID 82788247) is 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide is NC(=S)c1cc(F)ccc1COCCCC(F)(F)F.
What is the InChIKey of 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
The InChIKey is XCUSLSYUTPLXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NOS/c13-9-3-2-8(10(6-9)11(17)19)7-18-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7H2,(H2,17,19).
What are the key properties of 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide has a molecular weight of 295.30 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 82788247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).