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

C11H12F3NO — CID 116596674

IUPAC4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCC(CN)CC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO/c1-6(5-15)4-9(16)7-2-3-8(12)11(14)10(7)13/h2-3,6H,4-5,15H2,1H3
InChIKeyJNOURLFXVYLMBD-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.27
Rot. Bonds4

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

4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one (PubChem CID 116596674) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
PubChem CID116596674
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCC(CN)CC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO/c1-6(5-15)4-9(16)7-2-3-8(12)11(14)10(7)13/h2-3,6H,4-5,15H2,1H3
InChIKeyJNOURLFXVYLMBD-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.27
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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Related Compounds

4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
4-amino-1-(2,6-difluorophenyl)-3-methylbutan-1-one
CID 116596554
3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one
CID 116608854
3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116581171
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone
CID 116588949
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The IUPAC name of 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one (CID 116596674) is 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one.
What is the SMILES notation for 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The canonical SMILES for 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one is CC(CN)CC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The InChIKey is JNOURLFXVYLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-6(5-15)4-9(16)7-2-3-8(12)11(14)10(7)13/h2-3,6H,4-5,15H2,1H3.
What are the key properties of 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one?
4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one has a molecular weight of 231.22 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 4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one is sourced from PubChem (CID 116596674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).