1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H12F4O2 — CID 55096171

IUPAC1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C(=O)CCOCC(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O2/c1-8-6-9(2-3-10(8)13)11(17)4-5-18-7-12(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyBZKJENQVAAXHJX-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.29
Rot. Bonds5

About 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 55096171) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID55096171
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C(=O)CCOCC(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O2/c1-8-6-9(2-3-10(8)13)11(17)4-5-18-7-12(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyBZKJENQVAAXHJX-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.29
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

Ethyl benzoylacetate
CID 7170
5-Methoxy-4'-(trifluoromethyl)valerophenone
CID 527103
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Ethyl 2-benzoylbutanoate
CID 319779
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
CID 2758844
Ethyl 3-(3-methylphenyl)-3-oxopropanoate
CID 2760277
1-(3-Ethylphenyl)-2,2,2-trifluoroethanone
CID 23335636
Propiophenone, 3'-(trifluoromethyl)
CID 137064
3',5'-Bis(trifluoromethyl)propiophenone
CID 522825
Methyl 4-fluorobenzoylacetate
CID 579425
Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate
CID 600916
Ethyl 3-(3-fluorophenyl)-3-oxopropanoate
CID 2063904

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 55096171) is 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1cc(C(=O)CCOCC(F)(F)F)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is BZKJENQVAAXHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-8-6-9(2-3-10(8)13)11(17)4-5-18-7-12(14,15)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 264.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 55096171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).