2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one

C8H14F3NO — CID 116592902

IUPAC2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one
SMILESCCC(C)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-4-5(2)6(13)7(3,12)8(9,10)11/h5H,4,12H2,1-3H3
InChIKeyHWFVEYJASPLJQE-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.88
Rot. Bonds3

About 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one

2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one (PubChem CID 116592902) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one.

Molecular Properties

Compound Name2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one
PubChem CID116592902
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one
SMILESCCC(C)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-4-5(2)6(13)7(3,12)8(9,10)11/h5H,4,12H2,1-3H3
InChIKeyHWFVEYJASPLJQE-UHFFFAOYSA-N
XLogP1.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one?
The IUPAC name of 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one (CID 116592902) is 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one.
What is the SMILES notation for 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one?
The canonical SMILES for 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one is CCC(C)C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one?
The InChIKey is HWFVEYJASPLJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-4-5(2)6(13)7(3,12)8(9,10)11/h5H,4,12H2,1-3H3.
What are the key properties of 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one?
2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one has a molecular weight of 197.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1,1-trifluoro-2,4-dimethylhexan-3-one is sourced from PubChem (CID 116592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).