3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one

C11H12F3NO — CID 116581171

IUPAC3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCC(C)(N)CC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO/c1-11(2,15)5-8(16)6-3-4-7(12)10(14)9(6)13/h3-4H,5,15H2,1-2H3
InChIKeyQGPHHXBDBDZQAD-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.41
Rot. Bonds3

About 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one

3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one (PubChem CID 116581171) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
PubChem CID116581171
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCC(C)(N)CC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO/c1-11(2,15)5-8(16)6-3-4-7(12)10(14)9(6)13/h3-4H,5,15H2,1-2H3
InChIKeyQGPHHXBDBDZQAD-UHFFFAOYSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one (CID 116581171) is 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one is CC(C)(N)CC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The InChIKey is QGPHHXBDBDZQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-11(2,15)5-8(16)6-3-4-7(12)10(14)9(6)13/h3-4H,5,15H2,1-2H3.
What are the key properties of 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one has a molecular weight of 231.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one is sourced from PubChem (CID 116581171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).