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

C14H18F2O3 — CID 103147048

IUPAC3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1cccc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C14H18F2O3/c1-10(2)19-12-5-3-4-11(8-12)13(17)6-7-18-9-14(15)16/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyXEXGAPJGQBJLOE-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.33
Rot. Bonds8

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

3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one (PubChem CID 103147048) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
PubChem CID103147048
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1cccc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C14H18F2O3/c1-10(2)19-12-5-3-4-11(8-12)13(17)6-7-18-9-14(15)16/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyXEXGAPJGQBJLOE-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethylphenyl)propan-1-one
CID 103147217
3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
CID 103147225
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108
4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
4-oxo-4-(3-propan-2-yloxyphenyl)butanenitrile
CID 61213015
3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 114969685
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081
[3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propyl]hydrazine
CID 103151840
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one (CID 103147048) is 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one is CC(C)Oc1cccc(C(=O)CCOCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one?
The InChIKey is XEXGAPJGQBJLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-10(2)19-12-5-3-4-11(8-12)13(17)6-7-18-9-14(15)16/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one has a molecular weight of 272.29 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one is sourced from PubChem (CID 103147048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).