1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one

C12H12ClF3O3 — CID 166640938

IUPAC1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
SMILESCCOc1c(OC(F)(F)F)cccc1C(Cl)C(C)=O
InChIInChI=1S/C12H12ClF3O3/c1-3-18-11-8(10(13)7(2)17)5-4-6-9(11)19-12(14,15)16/h4-6,10H,3H2,1-2H3
InChIKeyOQAGWYIDNWMRJI-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.85
Rot. Bonds5

About 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one

1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 166640938) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID166640938
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
SMILESCCOc1c(OC(F)(F)F)cccc1C(Cl)C(C)=O
InChIInChI=1S/C12H12ClF3O3/c1-3-18-11-8(10(13)7(2)17)5-4-6-9(11)19-12(14,15)16/h4-6,10H,3H2,1-2H3
InChIKeyOQAGWYIDNWMRJI-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641859
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613
2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170837599
2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
CID 170837659
1-bromo-1-[2-ethoxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615767
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
1-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-one
CID 170837607

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one (CID 166640938) is 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one is CCOc1c(OC(F)(F)F)cccc1C(Cl)C(C)=O.
What is the InChIKey of 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is OQAGWYIDNWMRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-3-18-11-8(10(13)7(2)17)5-4-6-9(11)19-12(14,15)16/h4-6,10H,3H2,1-2H3.
What are the key properties of 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one?
1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 296.67 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 166640938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).