3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one

C12H8F7NO — CID 71328270

IUPAC3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one
SMILESNC(=CC(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(20)6-8(21)7-4-2-1-3-5-7/h1-6H,20H2
InChIKeyIHCLZKZPCHZYNE-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.54
Rot. Bonds4

About 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one

3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one (PubChem CID 71328270) has the molecular formula C12H8F7NO and a molecular weight of 315.19 g/mol. Its IUPAC name is 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one.

Molecular Properties

Compound Name3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one
PubChem CID71328270
Molecular FormulaC12H8F7NO
Molecular Weight315.19 g/mol
Exact Mass315.05
IUPAC Name3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one
SMILESNC(=CC(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(20)6-8(21)7-4-2-1-3-5-7/h1-6H,20H2
InChIKeyIHCLZKZPCHZYNE-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.54
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 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one?
The IUPAC name of 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one (CID 71328270) is 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one.
What is the SMILES notation for 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one?
The canonical SMILES for 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one is NC(=CC(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one?
The InChIKey is IHCLZKZPCHZYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(20)6-8(21)7-4-2-1-3-5-7/h1-6H,20H2.
What are the key properties of 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one?
3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one has a molecular weight of 315.19 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one is sourced from PubChem (CID 71328270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).