3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one

C11H9F5O2 — CID 103147247

IUPAC3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESO=C(CCOCC(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c12-7-2-1-6(10(15)11(7)16)8(17)3-4-18-5-9(13)14/h1-2,9H,3-5H2
InChIKeyPTGNSIRJTUWFMZ-UHFFFAOYSA-N
MW268.18 g/mol
LogP2.96
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one

3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one (PubChem CID 103147247) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
PubChem CID103147247
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Name3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESO=C(CCOCC(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c12-7-2-1-6(10(15)11(7)16)8(17)3-4-18-5-9(13)14/h1-2,9H,3-5H2
InChIKeyPTGNSIRJTUWFMZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147105
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206581
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206590
5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
CID 115792229
1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147131
3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one
CID 103206683
3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one
CID 103147217

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one (CID 103147247) is 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one is O=C(CCOCC(F)F)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is PTGNSIRJTUWFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c12-7-2-1-6(10(15)11(7)16)8(17)3-4-18-5-9(13)14/h1-2,9H,3-5H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 268.18 g/mol, XLogP of 2.96, 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-(2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 103147247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).