2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide

C10H6F7NS — CID 71391483

IUPAC2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(=S)Nc1ccccc1
InChIInChI=1S/C10H6F7NS/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19)
InChIKeyWAPVYOONVRTQCI-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.26
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide

2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide (PubChem CID 71391483) has the molecular formula C10H6F7NS and a molecular weight of 305.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide
PubChem CID71391483
Molecular FormulaC10H6F7NS
Molecular Weight305.22 g/mol
Exact Mass305.01
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(=S)Nc1ccccc1
InChIInChI=1S/C10H6F7NS/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19)
InChIKeyWAPVYOONVRTQCI-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide (CID 71391483) is 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide is FC(F)(F)C(F)(F)C(F)(F)C(=S)Nc1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide?
The InChIKey is WAPVYOONVRTQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F7NS/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide?
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide has a molecular weight of 305.22 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide is sourced from PubChem (CID 71391483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).