3-amino-1,1,1-trifluoro-3-methylbutan-2-one

C5H8F3NO — CID 59446294

IUPAC3-amino-1,1,1-trifluoro-3-methylbutan-2-one
SMILESCC(C)(N)C(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-4(2,9)3(10)5(6,7)8/h9H2,1-2H3
InChIKeySWNVSERBMJNMMV-UHFFFAOYSA-N
MW155.12 g/mol
LogP0.86
Rot. Bonds1

About 3-amino-1,1,1-trifluoro-3-methylbutan-2-one

3-amino-1,1,1-trifluoro-3-methylbutan-2-one (PubChem CID 59446294) has the molecular formula C5H8F3NO and a molecular weight of 155.12 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-3-methylbutan-2-one
PubChem CID59446294
Molecular FormulaC5H8F3NO
Molecular Weight155.12 g/mol
Exact Mass155.06
IUPAC Name3-amino-1,1,1-trifluoro-3-methylbutan-2-one
SMILESCC(C)(N)C(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-4(2,9)3(10)5(6,7)8/h9H2,1-2H3
InChIKeySWNVSERBMJNMMV-UHFFFAOYSA-N
XLogP0.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.12
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoro-3-methylbutan-2-one?
The IUPAC name of 3-amino-1,1,1-trifluoro-3-methylbutan-2-one (CID 59446294) is 3-amino-1,1,1-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1,1,1-trifluoro-3-methylbutan-2-one is CC(C)(N)C(=O)C(F)(F)F.
What is the InChIKey of 3-amino-1,1,1-trifluoro-3-methylbutan-2-one?
The InChIKey is SWNVSERBMJNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO/c1-4(2,9)3(10)5(6,7)8/h9H2,1-2H3.
What are the key properties of 3-amino-1,1,1-trifluoro-3-methylbutan-2-one?
3-amino-1,1,1-trifluoro-3-methylbutan-2-one has a molecular weight of 155.12 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 59446294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).