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

C12H13F3O2 — CID 103147239

IUPAC3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
SMILESCc1cc(F)cc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-8-4-9(6-10(13)5-8)11(16)2-3-17-7-12(14)15/h4-6,12H,2-3,7H2,1H3
InChIKeyFPANGERHGXQWLG-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.99
Rot. Bonds6

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

3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one (PubChem CID 103147239) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
PubChem CID103147239
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
SMILESCc1cc(F)cc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-8-4-9(6-10(13)5-8)11(16)2-3-17-7-12(14)15/h4-6,12H,2-3,7H2,1H3
InChIKeyFPANGERHGXQWLG-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-5-methylphenyl)-3-methoxypropan-1-one
CID 79704799
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081
3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one
CID 103147217
1-(3-fluoro-5-methylphenyl)-3-(methylamino)propan-1-one
CID 116561086
4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
CID 146006918
1-(3,5-difluorophenyl)-3-propan-2-yloxypropan-1-one
CID 115003065
1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024524
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 103147048
3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
CID 103147225

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one (CID 103147239) is 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one is Cc1cc(F)cc(C(=O)CCOCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one?
The InChIKey is FPANGERHGXQWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8-4-9(6-10(13)5-8)11(16)2-3-17-7-12(14)15/h4-6,12H,2-3,7H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one has a molecular weight of 246.23 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one is sourced from PubChem (CID 103147239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).