3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one

C13H15F3O4 — CID 103206670

IUPAC3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(C(=O)CCOCC(F)F)cc1OC
InChIInChI=1S/C13H15F3O4/c1-18-11-5-8(9(14)6-12(11)19-2)10(17)3-4-20-7-13(15)16/h5-6,13H,3-4,7H2,1-2H3
InChIKeyCVXFCCKELRZYNS-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.70
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one

3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one (PubChem CID 103206670) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
PubChem CID103206670
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(C(=O)CCOCC(F)F)cc1OC
InChIInChI=1S/C13H15F3O4/c1-18-11-5-8(9(14)6-12(11)19-2)10(17)3-4-20-7-13(15)16/h5-6,13H,3-4,7H2,1-2H3
InChIKeyCVXFCCKELRZYNS-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.70
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

1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
1-(4-chloro-2-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147105
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 103147247
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62935002
1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206590
1-(2-fluoro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 62866029
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one (CID 103206670) is 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one is COc1cc(F)c(C(=O)CCOCC(F)F)cc1OC.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
The InChIKey is CVXFCCKELRZYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-18-11-5-8(9(14)6-12(11)19-2)10(17)3-4-20-7-13(15)16/h5-6,13H,3-4,7H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one has a molecular weight of 292.25 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 103206670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).