1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine

C11H8F8N2O4S — CID 4177436

IUPAC1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)CNC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H8F8N2O4S/c12-8(13)9(14,15)10(16,17)11(18,19)20-5-26(24,25)7-4-2-1-3-6(7)21(22)23/h1-4,8,20H,5H2
InChIKeyDMYNWNNBWQPZOG-UHFFFAOYSA-N
MW416.25 g/mol
LogP3.04
Rot. Bonds8

About 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine

1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine (PubChem CID 4177436) has the molecular formula C11H8F8N2O4S and a molecular weight of 416.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine
PubChem CID4177436
Molecular FormulaC11H8F8N2O4S
Molecular Weight416.25 g/mol
Exact Mass416.01
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)CNC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H8F8N2O4S/c12-8(13)9(14,15)10(16,17)11(18,19)20-5-26(24,25)7-4-2-1-3-6(7)21(22)23/h1-4,8,20H,5H2
InChIKeyDMYNWNNBWQPZOG-UHFFFAOYSA-N
XLogP3.04
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine (CID 4177436) is 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine is O=[N+]([O-])c1ccccc1S(=O)(=O)CNC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine?
The InChIKey is DMYNWNNBWQPZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F8N2O4S/c12-8(13)9(14,15)10(16,17)11(18,19)20-5-26(24,25)7-4-2-1-3-6(7)21(22)23/h1-4,8,20H,5H2.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine?
1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine has a molecular weight of 416.25 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine is sourced from PubChem (CID 4177436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).