3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one

C13H16F2O2 — CID 103147217

IUPAC3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one
SMILESCCc1cccc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C13H16F2O2/c1-2-10-4-3-5-11(8-10)12(16)6-7-17-9-13(14)15/h3-5,8,13H,2,6-7,9H2,1H3
InChIKeyVBFTXBAGIBWYPI-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.10
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one

3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one (PubChem CID 103147217) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one
PubChem CID103147217
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one
SMILESCCc1cccc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C13H16F2O2/c1-2-10-4-3-5-11(8-10)12(16)6-7-17-9-13(14)15/h3-5,8,13H,2,6-7,9H2,1H3
InChIKeyVBFTXBAGIBWYPI-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.10
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

3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
CID 103147225
3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 103147048
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
1-(3-ethylphenyl)octan-1-one
CID 115788827
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
4-but-3-ynoxy-1-(3-ethylphenyl)butan-1-one
CID 158998439
5-amino-1-(3-ethylphenyl)hexan-1-one
CID 116610152
3-(3-ethylphenoxy)-1-phenylpropan-1-one
CID 116692020
6-amino-1-(3-ethylphenyl)hexan-1-one
CID 116550033

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one (CID 103147217) is 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one is CCc1cccc(C(=O)CCOCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one?
The InChIKey is VBFTXBAGIBWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-2-10-4-3-5-11(8-10)12(16)6-7-17-9-13(14)15/h3-5,8,13H,2,6-7,9H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one has a molecular weight of 242.26 g/mol, XLogP of 3.10, 7 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-ethylphenyl)propan-1-one is sourced from PubChem (CID 103147217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).