4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one

C12H13F3O2 — CID 103147085

IUPAC4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1cccc(F)c1
InChIInChI=1S/C12H13F3O2/c13-10-3-1-2-9(6-10)7-11(16)4-5-17-8-12(14)15/h1-3,6,12H,4-5,7-8H2
InChIKeyKLLBSCLXDOCABZ-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.61
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one

4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one (PubChem CID 103147085) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
PubChem CID103147085
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1cccc(F)c1
InChIInChI=1S/C12H13F3O2/c13-10-3-1-2-9(6-10)7-11(16)4-5-17-8-12(14)15/h1-3,6,12H,4-5,7-8H2
InChIKeyKLLBSCLXDOCABZ-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.61
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-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 107884141
1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147131
1-(3-fluorophenyl)-3-hydroxypropan-2-one
CID 70264927
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one
CID 115515783
1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516
3-[2-(3-fluorophenyl)ethoxy]propanoic acid
CID 59296248
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297
fluoro 2-(3-fluorophenyl)acetate
CID 144594413
1-(2-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 61219534
3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
CID 115038716
1-(4-chlorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 39362692

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one (CID 103147085) is 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one is O=C(CCOCC(F)F)Cc1cccc(F)c1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one?
The InChIKey is KLLBSCLXDOCABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c13-10-3-1-2-9(6-10)7-11(16)4-5-17-8-12(14)15/h1-3,6,12H,4-5,7-8H2.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one has a molecular weight of 246.23 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one is sourced from PubChem (CID 103147085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).