1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one

C10H10BrF2NO2 — CID 118815484

IUPAC1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one
SMILESCC(=O)C(Br)c1ccc(N)c(OC(F)F)c1
InChIInChI=1S/C10H10BrF2NO2/c1-5(15)9(11)6-2-3-7(14)8(4-6)16-10(12)13/h2-4,9-10H,14H2,1H3
InChIKeyFUEOYFSRPFKHKC-UHFFFAOYSA-N
MW294.10 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one

1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one (PubChem CID 118815484) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one.

Molecular Properties

Compound Name1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one
PubChem CID118815484
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Name1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one
SMILESCC(=O)C(Br)c1ccc(N)c(OC(F)F)c1
InChIInChI=1S/C10H10BrF2NO2/c1-5(15)9(11)6-2-3-7(14)8(4-6)16-10(12)13/h2-4,9-10H,14H2,1H3
InChIKeyFUEOYFSRPFKHKC-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
CID 134615833
1-bromo-1-[4-(difluoromethoxy)-3-methylsulfanylphenyl]propan-2-one
CID 134615945
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
1-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-2-one
CID 131597711
4-chloro-2-(difluoromethoxy)aniline
CID 19439738
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
CID 131452626
1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
CID 131491284

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one?
The IUPAC name of 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one (CID 118815484) is 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one.
What is the SMILES notation for 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one?
The canonical SMILES for 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one is CC(=O)C(Br)c1ccc(N)c(OC(F)F)c1.
What is the InChIKey of 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one?
The InChIKey is FUEOYFSRPFKHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c1-5(15)9(11)6-2-3-7(14)8(4-6)16-10(12)13/h2-4,9-10H,14H2,1H3.
What are the key properties of 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one?
1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one has a molecular weight of 294.10 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one is sourced from PubChem (CID 118815484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).