3-amino-1-(3,4,5-trifluorophenyl)propan-1-one

C9H8F3NO — CID 131141781

IUPAC3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
SMILESNCCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H8F3NO/c10-6-3-5(8(14)1-2-13)4-7(11)9(6)12/h3-4H,1-2,13H2
InChIKeyYXXQAAZFPLWIRG-UHFFFAOYSA-N
MW203.16 g/mol
LogP1.64
Rot. Bonds3

About 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one

3-amino-1-(3,4,5-trifluorophenyl)propan-1-one (PubChem CID 131141781) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
PubChem CID131141781
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
SMILESNCCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H8F3NO/c10-6-3-5(8(14)1-2-13)4-7(11)9(6)12/h3-4H,1-2,13H2
InChIKeyYXXQAAZFPLWIRG-UHFFFAOYSA-N
XLogP1.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 51.64
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

3-amino-1-(3-chloro-4-fluoro-5-hydroxyphenyl)propan-1-one
CID 84785700
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
3-amino-1-(3,5-diaminophenyl)propan-1-one
CID 138650359
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
3-amino-1-(3-chloro-5-ethyl-4-fluorophenyl)propan-1-one
CID 117331420
[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
CID 175019847
3-(4-methylphenyl)-1-(3,4,5-trifluorophenyl)propan-1-one
CID 24725759
1-(3,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726642
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
3-amino-1-(5-ethyl-2,3-difluorophenyl)propan-1-one
CID 117303820
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one?
The IUPAC name of 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one (CID 131141781) is 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one is NCCC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one?
The InChIKey is YXXQAAZFPLWIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO/c10-6-3-5(8(14)1-2-13)4-7(11)9(6)12/h3-4H,1-2,13H2.
What are the key properties of 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one?
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one has a molecular weight of 203.16 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4,5-trifluorophenyl)propan-1-one is sourced from PubChem (CID 131141781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).