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

C9H16F3NO — CID 107890226

IUPAC2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one
SMILESCCCC(C)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-4-5-6(2)7(14)8(3,13)9(10,11)12/h6H,4-5,13H2,1-3H3
InChIKeyZHPZNZWUKPRDTB-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.27
Rot. Bonds4

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

2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one (PubChem CID 107890226) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one.

Molecular Properties

Compound Name2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one
PubChem CID107890226
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one
SMILESCCCC(C)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-4-5-6(2)7(14)8(3,13)9(10,11)12/h6H,4-5,13H2,1-3H3
InChIKeyZHPZNZWUKPRDTB-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.27
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-dimethylheptan-3-one?
The IUPAC name of 2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one (CID 107890226) is 2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one.
What is the SMILES notation for 2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one?
The canonical SMILES for 2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one is CCCC(C)C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one?
The InChIKey is ZHPZNZWUKPRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-4-5-6(2)7(14)8(3,13)9(10,11)12/h6H,4-5,13H2,1-3H3.
What are the key properties of 2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one?
2-amino-1,1,1-trifluoro-2,4-dimethylheptan-3-one has a molecular weight of 211.23 g/mol, XLogP of 2.27, 4 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-dimethylheptan-3-one is sourced from PubChem (CID 107890226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).