1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one

C9H8BrF2NO — CID 106272455

IUPAC1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
SMILESNCC(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H8BrF2NO/c10-7-1-2-8(11)6(9(7)12)3-5(14)4-13/h1-2H,3-4,13H2
InChIKeyOMTPDBLLQYZUDF-UHFFFAOYSA-N
MW264.07 g/mol
LogP1.80
Rot. Bonds3

About 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one

1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one (PubChem CID 106272455) has the molecular formula C9H8BrF2NO and a molecular weight of 264.07 g/mol. Its IUPAC name is 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
PubChem CID106272455
Molecular FormulaC9H8BrF2NO
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Name1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
SMILESNCC(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H8BrF2NO/c10-7-1-2-8(11)6(9(7)12)3-5(14)4-13/h1-2H,3-4,13H2
InChIKeyOMTPDBLLQYZUDF-UHFFFAOYSA-N
XLogP1.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-(3-bromo-2,6-difluorophenyl)-3-(methylamino)propan-2-one
CID 106272492
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
CID 106266013
1-(3-bromo-2,6-difluorophenyl)-3-(2,4-difluorophenyl)propan-2-one
CID 106266079
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753
1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272613
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one
CID 106272652

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
The IUPAC name of 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one (CID 106272455) is 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
The canonical SMILES for 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one is NCC(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
The InChIKey is OMTPDBLLQYZUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO/c10-7-1-2-8(11)6(9(7)12)3-5(14)4-13/h1-2H,3-4,13H2.
What are the key properties of 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one has a molecular weight of 264.07 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one is sourced from PubChem (CID 106272455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).