1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone

C9H8BrF2NO — CID 171026881

IUPAC1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(Br)ccc(N)c1C(F)F
InChIInChI=1S/C9H8BrF2NO/c1-4(14)7-5(10)2-3-6(13)8(7)9(11)12/h2-3,9H,13H2,1H3
InChIKeyKVKUKWAYLVTXJJ-UHFFFAOYSA-N
MW264.07 g/mol
LogP3.17
Rot. Bonds2

About 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone

1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone (PubChem CID 171026881) has the molecular formula C9H8BrF2NO and a molecular weight of 264.07 g/mol. Its IUPAC name is 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone
PubChem CID171026881
Molecular FormulaC9H8BrF2NO
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Name1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(Br)ccc(N)c1C(F)F
InChIInChI=1S/C9H8BrF2NO/c1-4(14)7-5(10)2-3-6(13)8(7)9(11)12/h2-3,9H,13H2,1H3
InChIKeyKVKUKWAYLVTXJJ-UHFFFAOYSA-N
XLogP3.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone (CID 171026881) is 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone is CC(=O)c1c(Br)ccc(N)c1C(F)F.
What is the InChIKey of 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone?
The InChIKey is KVKUKWAYLVTXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO/c1-4(14)7-5(10)2-3-6(13)8(7)9(11)12/h2-3,9H,13H2,1H3.
What are the key properties of 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone?
1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone has a molecular weight of 264.07 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171026881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).