(Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one

C9H12F5NO — CID 12869248

IUPAC(Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\N)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c1-7(2,3)6(16)4-5(15)8(10,11)9(12,13)14/h4H,15H2,1-3H3/b5-4-
InChIKeyVRZROHXFZXLHDE-PLNGDYQASA-N
MW245.19 g/mol
LogP2.64
Rot. Bonds2

About (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one

(Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one (PubChem CID 12869248) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one
PubChem CID12869248
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name(Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\N)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c1-7(2,3)6(16)4-5(15)8(10,11)9(12,13)14/h4H,15H2,1-3H3/b5-4-
InChIKeyVRZROHXFZXLHDE-PLNGDYQASA-N
XLogP2.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 52.64
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 (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one?
The IUPAC name of (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one (CID 12869248) is (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one.
What is the SMILES notation for (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one?
The canonical SMILES for (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one is CC(C)(C)C(=O)/C=C(\N)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one?
The InChIKey is VRZROHXFZXLHDE-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12F5NO/c1-7(2,3)6(16)4-5(15)8(10,11)9(12,13)14/h4H,15H2,1-3H3/b5-4-.
What are the key properties of (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one?
(Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one has a molecular weight of 245.19 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one is sourced from PubChem (CID 12869248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).