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

C14H18F2O2 — CID 103147225

IUPAC3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
SMILESCCCc1cccc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C14H18F2O2/c1-2-4-11-5-3-6-12(9-11)13(17)7-8-18-10-14(15)16/h3,5-6,9,14H,2,4,7-8,10H2,1H3
InChIKeyTXYIVDGYJCIVDS-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.49
Rot. Bonds8

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

3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one (PubChem CID 103147225) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
PubChem CID103147225
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
SMILESCCCc1cccc(C(=O)CCOCC(F)F)c1
InChIInChI=1S/C14H18F2O2/c1-2-4-11-5-3-6-12(9-11)13(17)7-8-18-10-14(15)16/h3,5-6,9,14H,2,4,7-8,10H2,1H3
InChIKeyTXYIVDGYJCIVDS-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.49
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-ethylphenyl)propan-1-one
CID 103147217
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
1-(3-propylphenyl)heptan-1-one
CID 115812204
2-amino-1-(3-propylphenyl)ethanone
CID 116548428
1-(3-propylphenyl)-3-pyridin-4-ylpropan-1-one
CID 105133909
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
2-(4-methylphenyl)-1-(3-propylphenyl)ethanone
CID 116543168
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046
2-(4-aminophenyl)-1-(3-propylphenyl)ethanone
CID 116549544
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one (CID 103147225) is 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one is CCCc1cccc(C(=O)CCOCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one?
The InChIKey is TXYIVDGYJCIVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-2-4-11-5-3-6-12(9-11)13(17)7-8-18-10-14(15)16/h3,5-6,9,14H,2,4,7-8,10H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one has a molecular weight of 256.29 g/mol, XLogP of 3.49, 8 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-propylphenyl)propan-1-one is sourced from PubChem (CID 103147225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).