4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one

C7H6F7NO — CID 85443964

IUPAC4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one
SMILESCC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO/c1-3(16)2-4(15)5(8,9)6(10,11)7(12,13)14/h2H,15H2,1H3
InChIKeyNZQRKNKAYBTPRP-UHFFFAOYSA-N
MW253.12 g/mol
LogP2.25
Rot. Bonds3

About 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one

4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one (PubChem CID 85443964) has the molecular formula C7H6F7NO and a molecular weight of 253.12 g/mol. Its IUPAC name is 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one.

Molecular Properties

Compound Name4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one
PubChem CID85443964
Molecular FormulaC7H6F7NO
Molecular Weight253.12 g/mol
Exact Mass253.03
IUPAC Name4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one
SMILESCC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO/c1-3(16)2-4(15)5(8,9)6(10,11)7(12,13)14/h2H,15H2,1H3
InChIKeyNZQRKNKAYBTPRP-UHFFFAOYSA-N
XLogP2.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one?
The IUPAC name of 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one (CID 85443964) is 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one.
What is the SMILES notation for 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one?
The canonical SMILES for 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one is CC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one?
The InChIKey is NZQRKNKAYBTPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NO/c1-3(16)2-4(15)5(8,9)6(10,11)7(12,13)14/h2H,15H2,1H3.
What are the key properties of 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one?
4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one has a molecular weight of 253.12 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5,6,6,7,7,7-heptafluorohept-3-en-2-one is sourced from PubChem (CID 85443964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).