4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one

C8H12F3NO — CID 86181118

IUPAC4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one
SMILESCC(C)(C)C(N)=CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H,12H2,1-3H3
InChIKeyDMSVISFKXUZDGN-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.01
Rot. Bonds1

About 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one

4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one (PubChem CID 86181118) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one
PubChem CID86181118
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one
SMILESCC(C)(C)C(N)=CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H,12H2,1-3H3
InChIKeyDMSVISFKXUZDGN-UHFFFAOYSA-N
XLogP2.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
The IUPAC name of 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one (CID 86181118) is 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one.
What is the SMILES notation for 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
The canonical SMILES for 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one is CC(C)(C)C(N)=CC(=O)C(F)(F)F.
What is the InChIKey of 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
The InChIKey is DMSVISFKXUZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H,12H2,1-3H3.
What are the key properties of 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one?
4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one has a molecular weight of 195.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one is sourced from PubChem (CID 86181118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).