2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide

C10H5F7N2O4 — CID 5464597

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7N2O4/c11-8(12,9(13,14)10(15,16)17)7(21)18-5-2-1-4(19(22)23)3-6(5)20/h1-3,20H,(H,18,21)
InChIKeyQKCBNLQPCASALS-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.07
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide

2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide (PubChem CID 5464597) has the molecular formula C10H5F7N2O4 and a molecular weight of 350.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide
PubChem CID5464597
Molecular FormulaC10H5F7N2O4
Molecular Weight350.15 g/mol
Exact Mass350.01
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7N2O4/c11-8(12,9(13,14)10(15,16)17)7(21)18-5-2-1-4(19(22)23)3-6(5)20/h1-3,20H,(H,18,21)
InChIKeyQKCBNLQPCASALS-UHFFFAOYSA-N
XLogP3.07
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide (CID 5464597) is 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide is O=C(Nc1ccc([N+](=O)[O-])cc1O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide?
The InChIKey is QKCBNLQPCASALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7N2O4/c11-8(12,9(13,14)10(15,16)17)7(21)18-5-2-1-4(19(22)23)3-6(5)20/h1-3,20H,(H,18,21).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide has a molecular weight of 350.15 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide is sourced from PubChem (CID 5464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).