3-amino-4,4,4-trifluorobutan-2-one

C4H6F3NO — CID 19936528

IUPAC3-amino-4,4,4-trifluorobutan-2-one
SMILESCC(=O)C(N)C(F)(F)F
InChIInChI=1S/C4H6F3NO/c1-2(9)3(8)4(5,6)7/h3H,8H2,1H3
InChIKeyUKSFIEYPZSFVOW-UHFFFAOYSA-N
MW141.09 g/mol
LogP0.47
Rot. Bonds1

About 3-amino-4,4,4-trifluorobutan-2-one

3-amino-4,4,4-trifluorobutan-2-one (PubChem CID 19936528) has the molecular formula C4H6F3NO and a molecular weight of 141.09 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluorobutan-2-one
PubChem CID19936528
Molecular FormulaC4H6F3NO
Molecular Weight141.09 g/mol
Exact Mass141.04
IUPAC Name3-amino-4,4,4-trifluorobutan-2-one
SMILESCC(=O)C(N)C(F)(F)F
InChIInChI=1S/C4H6F3NO/c1-2(9)3(8)4(5,6)7/h3H,8H2,1H3
InChIKeyUKSFIEYPZSFVOW-UHFFFAOYSA-N
XLogP0.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.09
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluorobutan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluorobutan-2-one (CID 19936528) is 3-amino-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluorobutan-2-one is CC(=O)C(N)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluorobutan-2-one?
The InChIKey is UKSFIEYPZSFVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO/c1-2(9)3(8)4(5,6)7/h3H,8H2,1H3.
What are the key properties of 3-amino-4,4,4-trifluorobutan-2-one?
3-amino-4,4,4-trifluorobutan-2-one has a molecular weight of 141.09 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 19936528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).