1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one

C12H15F2NO3 — CID 157448208

IUPAC1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one
SMILESCCCC(=O)c1c(OC)cc(N)cc1OC(F)F
InChIInChI=1S/C12H15F2NO3/c1-3-4-8(16)11-9(17-2)5-7(15)6-10(11)18-12(13)14/h5-6,12H,3-4,15H2,1-2H3
InChIKeyBSMCTBMIAHEQQZ-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.86
Rot. Bonds6

About 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one

1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one (PubChem CID 157448208) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one
PubChem CID157448208
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one
SMILESCCCC(=O)c1c(OC)cc(N)cc1OC(F)F
InChIInChI=1S/C12H15F2NO3/c1-3-4-8(16)11-9(17-2)5-7(15)6-10(11)18-12(13)14/h5-6,12H,3-4,15H2,1-2H3
InChIKeyBSMCTBMIAHEQQZ-UHFFFAOYSA-N
XLogP2.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-2-(difluoromethoxy)-6-fluorophenyl]ethanone
CID 131295418
1-[4-amino-2-chloro-6-(difluoromethoxy)phenyl]ethanone
CID 131333497
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
CID 613973
1-(4-amino-2-fluoro-6-methoxyphenyl)ethanone
CID 171018286
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone
CID 167619985
1-(4-methoxy-2-methylnaphthalen-1-yl)butan-1-one
CID 154120780
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 46805056
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
1-[5-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134628763

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one?
The IUPAC name of 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one (CID 157448208) is 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one.
What is the SMILES notation for 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one?
The canonical SMILES for 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one is CCCC(=O)c1c(OC)cc(N)cc1OC(F)F.
What is the InChIKey of 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one?
The InChIKey is BSMCTBMIAHEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-4-8(16)11-9(17-2)5-7(15)6-10(11)18-12(13)14/h5-6,12H,3-4,15H2,1-2H3.
What are the key properties of 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one?
1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one has a molecular weight of 259.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one is sourced from PubChem (CID 157448208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).