4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one

C6H6F5NO — CID 73176916

IUPAC4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one
SMILESCC(=O)C=C(N)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO/c1-3(13)2-4(12)5(7,8)6(9,10)11/h2H,12H2,1H3
InChIKeyOAPUOVNTMHHIKR-UHFFFAOYSA-N
MW203.11 g/mol
LogP1.62
Rot. Bonds2

About 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one

4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one (PubChem CID 73176916) has the molecular formula C6H6F5NO and a molecular weight of 203.11 g/mol. Its IUPAC name is 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one.

Molecular Properties

Compound Name4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one
PubChem CID73176916
Molecular FormulaC6H6F5NO
Molecular Weight203.11 g/mol
Exact Mass203.04
IUPAC Name4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one
SMILESCC(=O)C=C(N)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO/c1-3(13)2-4(12)5(7,8)6(9,10)11/h2H,12H2,1H3
InChIKeyOAPUOVNTMHHIKR-UHFFFAOYSA-N
XLogP1.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.11
LogP ≤ 51.62
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-5,5,6,6,6-pentafluorohex-3-en-2-one?
The IUPAC name of 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one (CID 73176916) is 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one.
What is the SMILES notation for 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one?
The canonical SMILES for 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one is CC(=O)C=C(N)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one?
The InChIKey is OAPUOVNTMHHIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO/c1-3(13)2-4(12)5(7,8)6(9,10)11/h2H,12H2,1H3.
What are the key properties of 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one?
4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one has a molecular weight of 203.11 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5,6,6,6-pentafluorohex-3-en-2-one is sourced from PubChem (CID 73176916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).