1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone

C12H11F5O2 — CID 82789308

IUPAC1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1ccc(F)cc1F
InChIInChI=1S/C12H11F5O2/c13-8-2-3-9(10(14)6-8)11(18)7-19-5-1-4-12(15,16)17/h2-3,6H,1,4-5,7H2
InChIKeyFAPIWGFBTGPIKT-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.51
Rot. Bonds6

About 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone

1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone (PubChem CID 82789308) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
PubChem CID82789308
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1ccc(F)cc1F
InChIInChI=1S/C12H11F5O2/c13-8-2-3-9(10(14)6-8)11(18)7-19-5-1-4-12(15,16)17/h2-3,6H,1,4-5,7H2
InChIKeyFAPIWGFBTGPIKT-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.51
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-(2,4-difluorophenyl)-2-(3-methoxypropoxy)ethanone
CID 54936394
1-(2,4-difluorophenyl)-2-hexoxyethanone
CID 43800649
1-(2,4-difluorophenyl)-2-(2-methoxyethoxy)ethanone
CID 43798986
1-(2,4-difluorophenyl)-2-(2-ethoxyethoxy)ethanone
CID 43798375
1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone
CID 43798523
1-(2,4-difluorophenyl)-2-(methoxymethoxy)ethanone
CID 10822582
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 82788646
1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956283
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone (CID 82789308) is 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone is O=C(COCCCC(F)(F)F)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
The InChIKey is FAPIWGFBTGPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c13-8-2-3-9(10(14)6-8)11(18)7-19-5-1-4-12(15,16)17/h2-3,6H,1,4-5,7H2.
What are the key properties of 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone has a molecular weight of 282.21 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone is sourced from PubChem (CID 82789308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).