3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one

C12H13F3O3 — CID 113318830

IUPAC3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCOC(CC(=O)c1ccccc1C(F)(F)F)OC
InChIInChI=1S/C12H13F3O3/c1-17-11(18-2)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6,11H,7H2,1-2H3
InChIKeyJSSBTYACJFHSIB-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.90
Rot. Bonds5

About 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one

3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 113318830) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID113318830
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCOC(CC(=O)c1ccccc1C(F)(F)F)OC
InChIInChI=1S/C12H13F3O3/c1-17-11(18-2)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6,11H,7H2,1-2H3
InChIKeyJSSBTYACJFHSIB-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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N-(1-methoxybutan-2-yl)-2-(trifluoromethyl)benzamide
CID 3613944
N-[2-(2-ethylbutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 108542412
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one (CID 113318830) is 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one is COC(CC(=O)c1ccccc1C(F)(F)F)OC.
What is the InChIKey of 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is JSSBTYACJFHSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-17-11(18-2)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6,11H,7H2,1-2H3.
What are the key properties of 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one?
3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 262.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 113318830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).