3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one

C9H7BrF3NO — CID 117452875

IUPAC3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one
SMILESNCCC(=O)c1cc(Br)c(F)c(F)c1F
InChIInChI=1S/C9H7BrF3NO/c10-5-3-4(6(15)1-2-14)7(11)9(13)8(5)12/h3H,1-2,14H2
InChIKeyOJGPEVJEDMFQQD-UHFFFAOYSA-N
MW282.06 g/mol
LogP2.40
Rot. Bonds3

About 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one

3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one (PubChem CID 117452875) has the molecular formula C9H7BrF3NO and a molecular weight of 282.06 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one
PubChem CID117452875
Molecular FormulaC9H7BrF3NO
Molecular Weight282.06 g/mol
Exact Mass280.97
IUPAC Name3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one
SMILESNCCC(=O)c1cc(Br)c(F)c(F)c1F
InChIInChI=1S/C9H7BrF3NO/c10-5-3-4(6(15)1-2-14)7(11)9(13)8(5)12/h3H,1-2,14H2
InChIKeyOJGPEVJEDMFQQD-UHFFFAOYSA-N
XLogP2.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-bromo-2,5-difluorophenyl)propan-1-one
CID 117414290
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
3-amino-1-(5-ethyl-2,3-difluorophenyl)propan-1-one
CID 117303820
3-amino-1-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)propan-1-one
CID 117471471
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781
3-amino-1-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-one
CID 117412069
3-amino-1-(3-bromo-2-fluoro-4-methoxyphenyl)propan-1-one
CID 117441624
3-amino-1-(5-bromo-2-fluoro-6-hydroxy-3-methylphenyl)propan-1-one
CID 84810800
3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
2-amino-1-(3-bromo-5-ethyl-2-fluorophenyl)ethanone
CID 117403867
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-amino-1-(3-bromo-5-ethyl-2-hydroxyphenyl)propan-1-one
CID 117432660

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one?
The IUPAC name of 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one (CID 117452875) is 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one is NCCC(=O)c1cc(Br)c(F)c(F)c1F.
What is the InChIKey of 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is OJGPEVJEDMFQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO/c10-5-3-4(6(15)1-2-14)7(11)9(13)8(5)12/h3H,1-2,14H2.
What are the key properties of 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one?
3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 282.06 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 117452875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).