2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide

C9H15F4NO4S — CID 20734530

IUPAC2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide
SMILESCCCCCCNC(=O)C(F)(SOOO)C(F)(F)F
InChIInChI=1S/C9H15F4NO4S/c1-2-3-4-5-6-14-7(15)8(10,9(11,12)13)19-18-17-16/h16H,2-6H2,1H3,(H,14,15)
InChIKeyYMQVBLOFGLLREC-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.98
Rot. Bonds9

About 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide

2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide (PubChem CID 20734530) has the molecular formula C9H15F4NO4S and a molecular weight of 309.28 g/mol. Its IUPAC name is 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide.

Molecular Properties

Compound Name2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide
PubChem CID20734530
Molecular FormulaC9H15F4NO4S
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide
SMILESCCCCCCNC(=O)C(F)(SOOO)C(F)(F)F
InChIInChI=1S/C9H15F4NO4S/c1-2-3-4-5-6-14-7(15)8(10,9(11,12)13)19-18-17-16/h16H,2-6H2,1H3,(H,14,15)
InChIKeyYMQVBLOFGLLREC-UHFFFAOYSA-N
XLogP2.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 91692791
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CID 5023706
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
2-amino-3,3,3-trifluoro-2-methyl-N-pentylpropanamide
CID 79796676
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
2,2,2-trichloro-N-dodecylacetamide
CID 4986291
2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide
CID 4674729
11-chloro-N-decyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanamide
CID 4106217

Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide?
The IUPAC name of 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide (CID 20734530) is 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide.
What is the SMILES notation for 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide?
The canonical SMILES for 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide is CCCCCCNC(=O)C(F)(SOOO)C(F)(F)F.
What is the InChIKey of 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide?
The InChIKey is YMQVBLOFGLLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F4NO4S/c1-2-3-4-5-6-14-7(15)8(10,9(11,12)13)19-18-17-16/h16H,2-6H2,1H3,(H,14,15).
What are the key properties of 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide?
2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide has a molecular weight of 309.28 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide is sourced from PubChem (CID 20734530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).