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

C11H12BrF2NO — CID 106272652

IUPAC3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one
SMILESCCC(N)C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H12BrF2NO/c1-2-9(15)10(16)5-6-8(13)4-3-7(12)11(6)14/h3-4,9H,2,5,15H2,1H3
InChIKeyVWHJZYGJSSXROX-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.58
Rot. Bonds4

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

3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one (PubChem CID 106272652) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one
PubChem CID106272652
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one
SMILESCCC(N)C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H12BrF2NO/c1-2-9(15)10(16)5-6-8(13)4-3-7(12)11(6)14/h3-4,9H,2,5,15H2,1H3
InChIKeyVWHJZYGJSSXROX-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.58
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

1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one
CID 106267664
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 106266325
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-(methylamino)propan-2-one
CID 106272492
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
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one?
The IUPAC name of 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one (CID 106272652) is 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one.
What is the SMILES notation for 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one?
The canonical SMILES for 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one is CCC(N)C(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one?
The InChIKey is VWHJZYGJSSXROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO/c1-2-9(15)10(16)5-6-8(13)4-3-7(12)11(6)14/h3-4,9H,2,5,15H2,1H3.
What are the key properties of 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one?
3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one has a molecular weight of 292.12 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one is sourced from PubChem (CID 106272652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).