(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate

C10H9F3O4 — CID 70293212

IUPAC(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
SMILESCOc1ccc(OC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H9F3O4/c1-15-7-4-3-6(5-8(7)16-2)17-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyHGJLBKWMGLOEPH-UHFFFAOYSA-N
MW250.17 g/mol
LogP2.17
Rot. Bonds3

About (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate

(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate (PubChem CID 70293212) has the molecular formula C10H9F3O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
PubChem CID70293212
Molecular FormulaC10H9F3O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
SMILESCOc1ccc(OC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H9F3O4/c1-15-7-4-3-6(5-8(7)16-2)17-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyHGJLBKWMGLOEPH-UHFFFAOYSA-N
XLogP2.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl) acetate
CID 593001
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
(3,4-dimethoxyphenyl) nitroformate
CID 57088583
[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 91703647
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate
CID 67102628
(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91741492

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate (CID 70293212) is (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate is COc1ccc(OC(=O)C(F)(F)F)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate?
The InChIKey is HGJLBKWMGLOEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4/c1-15-7-4-3-6(5-8(7)16-2)17-9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate?
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate has a molecular weight of 250.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 70293212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).