3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one

C12H13F3O4 — CID 43588937

IUPAC3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(F)(F)F)c(OC)c1OC
InChIInChI=1S/C12H13F3O4/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3/h4-5H,6H2,1-3H3
InChIKeyBNSXCIWWWIADIC-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.85
Rot. Bonds5

About 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one

3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 43588937) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID43588937
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(F)(F)F)c(OC)c1OC
InChIInChI=1S/C12H13F3O4/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3/h4-5H,6H2,1-3H3
InChIKeyBNSXCIWWWIADIC-UHFFFAOYSA-N
XLogP2.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
CID 103206613
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
(2E)-2-hydroxyimino-1-(2,3,4-trimethoxyphenyl)ethanone
CID 121222968
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one
CID 23050465
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one (CID 43588937) is 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one is COc1ccc(C(=O)CC(F)(F)F)c(OC)c1OC.
What is the InChIKey of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is BNSXCIWWWIADIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3/h4-5H,6H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one?
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 278.23 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 43588937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).