1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one

C15H20F2O4 — CID 103147081

IUPAC1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESCCOc1ccc(C(=O)CCOCC(F)F)cc1OCC
InChIInChI=1S/C15H20F2O4/c1-3-20-13-6-5-11(9-14(13)21-4-2)12(18)7-8-19-10-15(16)17/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyIUGGUDAVIFNARI-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.34
Rot. Bonds10

About 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one

1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103147081) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103147081
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Name1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESCCOc1ccc(C(=O)CCOCC(F)F)cc1OCC
InChIInChI=1S/C15H20F2O4/c1-3-20-13-6-5-11(9-14(13)21-4-2)12(18)7-8-19-10-15(16)17/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyIUGGUDAVIFNARI-UHFFFAOYSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
CID 103147225
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide
CID 103206500
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103147081) is 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one is CCOc1ccc(C(=O)CCOCC(F)F)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is IUGGUDAVIFNARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c1-3-20-13-6-5-11(9-14(13)21-4-2)12(18)7-8-19-10-15(16)17/h5-6,9,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 302.32 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).