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

C4H7ClF3NO — CID 19936527

IUPAC3-amino-4,4,4-trifluorobutan-2-one;hydrochloride
SMILESCC(=O)C(N)C(F)(F)F.Cl
InChIInChI=1S/C4H6F3NO.ClH/c1-2(9)3(8)4(5,6)7;/h3H,8H2,1H3;1H
InChIKeyYOLOXBAJOFWLFO-UHFFFAOYSA-N
MW177.55 g/mol
LogP0.89
Rot. Bonds1

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

3-amino-4,4,4-trifluorobutan-2-one;hydrochloride (PubChem CID 19936527) has the molecular formula C4H7ClF3NO and a molecular weight of 177.55 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluorobutan-2-one;hydrochloride.

Molecular Properties

Compound Name3-amino-4,4,4-trifluorobutan-2-one;hydrochloride
PubChem CID19936527
Molecular FormulaC4H7ClF3NO
Molecular Weight177.55 g/mol
Exact Mass177.02
IUPAC Name3-amino-4,4,4-trifluorobutan-2-one;hydrochloride
SMILESCC(=O)C(N)C(F)(F)F.Cl
InChIInChI=1S/C4H6F3NO.ClH/c1-2(9)3(8)4(5,6)7;/h3H,8H2,1H3;1H
InChIKeyYOLOXBAJOFWLFO-UHFFFAOYSA-N
XLogP0.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.55
LogP ≤ 50.89
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;hydrochloride?
The IUPAC name of 3-amino-4,4,4-trifluorobutan-2-one;hydrochloride (CID 19936527) is 3-amino-4,4,4-trifluorobutan-2-one;hydrochloride.
What is the SMILES notation for 3-amino-4,4,4-trifluorobutan-2-one;hydrochloride?
The canonical SMILES for 3-amino-4,4,4-trifluorobutan-2-one;hydrochloride is CC(=O)C(N)C(F)(F)F.Cl.
What is the InChIKey of 3-amino-4,4,4-trifluorobutan-2-one;hydrochloride?
The InChIKey is YOLOXBAJOFWLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO.ClH/c1-2(9)3(8)4(5,6)7;/h3H,8H2,1H3;1H.
What are the key properties of 3-amino-4,4,4-trifluorobutan-2-one;hydrochloride?
3-amino-4,4,4-trifluorobutan-2-one;hydrochloride has a molecular weight of 177.55 g/mol, XLogP of 0.89, 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;hydrochloride is sourced from PubChem (CID 19936527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).