3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one

C11H13F2NO2 — CID 81463565

IUPAC3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
SMILESCC(N)CC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H13F2NO2/c1-7(14)5-10(15)8-3-2-4-9(6-8)16-11(12)13/h2-4,6-7,11H,5,14H2,1H3
InChIKeyIRALBDBWBLONLD-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.21
Rot. Bonds5

About 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one

3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one (PubChem CID 81463565) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
PubChem CID81463565
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
SMILESCC(N)CC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H13F2NO2/c1-7(14)5-10(15)8-3-2-4-9(6-8)16-11(12)13/h2-4,6-7,11H,5,14H2,1H3
InChIKeyIRALBDBWBLONLD-UHFFFAOYSA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855076
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
3-(difluoromethoxy)-N-(2-methylpropoxy)benzamide
CID 113304412
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235
3-[3-(difluoromethoxy)phenyl]but-2-en-1-amine
CID 76996884
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
CID 115792223

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one (CID 81463565) is 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one is CC(N)CC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one?
The InChIKey is IRALBDBWBLONLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-7(14)5-10(15)8-3-2-4-9(6-8)16-11(12)13/h2-4,6-7,11H,5,14H2,1H3.
What are the key properties of 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one?
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one has a molecular weight of 229.23 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 81463565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).