1-[3-(3,3-difluorobutoxy)phenyl]ethanone

C12H14F2O2 — CID 84691840

IUPAC1-[3-(3,3-difluorobutoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCC(C)(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-9(15)10-4-3-5-11(8-10)16-7-6-12(2,13)14/h3-5,8H,6-7H2,1-2H3
InChIKeyRDHKMDWDKSCFGL-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.31
Rot. Bonds5

About 1-[3-(3,3-difluorobutoxy)phenyl]ethanone

1-[3-(3,3-difluorobutoxy)phenyl]ethanone (PubChem CID 84691840) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-[3-(3,3-difluorobutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,3-difluorobutoxy)phenyl]ethanone
PubChem CID84691840
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-[3-(3,3-difluorobutoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCC(C)(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-9(15)10-4-3-5-11(8-10)16-7-6-12(2,13)14/h3-5,8H,6-7H2,1-2H3
InChIKeyRDHKMDWDKSCFGL-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-(3-henicosoxyphenyl)ethanone
CID 23127401
3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
CID 79623207
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115881899
1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447778
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-difluorobutoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(3,3-difluorobutoxy)phenyl]ethanone (CID 84691840) is 1-[3-(3,3-difluorobutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3,3-difluorobutoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(3,3-difluorobutoxy)phenyl]ethanone is CC(=O)c1cccc(OCCC(C)(F)F)c1.
What is the InChIKey of 1-[3-(3,3-difluorobutoxy)phenyl]ethanone?
The InChIKey is RDHKMDWDKSCFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-9(15)10-4-3-5-11(8-10)16-7-6-12(2,13)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-[3-(3,3-difluorobutoxy)phenyl]ethanone?
1-[3-(3,3-difluorobutoxy)phenyl]ethanone has a molecular weight of 228.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluorobutoxy)phenyl]ethanone is sourced from PubChem (CID 84691840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).