1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate

C18H14F6O4 — CID 157142178

IUPAC1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(F)(F)F.CC(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/2C9H7F3O2/c1-5(13)6-2-3-8(14)7(4-6)9(10,11)12;1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-4,14H,1H3;2-5H,1H3
InChIKeyAKHSTCPTGSJIOQ-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.24
Rot. Bonds2

About 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate

1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate (PubChem CID 157142178) has the molecular formula C18H14F6O4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
PubChem CID157142178
Molecular FormulaC18H14F6O4
Molecular Weight408.29 g/mol
Exact Mass408.08
IUPAC Name1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(F)(F)F.CC(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/2C9H7F3O2/c1-5(13)6-2-3-8(14)7(4-6)9(10,11)12;1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-4,14H,1H3;2-5H,1H3
InChIKeyAKHSTCPTGSJIOQ-UHFFFAOYSA-N
XLogP5.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-(trifluoromethyl)phenyl] acetate
CID 164772519
[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 135057575
1-[4-phenyl-3-(trifluoromethyl)phenyl]ethanone
CID 118411799
ethane;2-(trifluoromethyl)phenol
CID 142291947
2-(trifluoromethyl)phenol
CID 162212145
1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
CID 118619612
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate
CID 20540489
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
CID 133457809
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536
[4-hydroxy-3-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118853780

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate?
The IUPAC name of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate (CID 157142178) is 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1ccccc1C(F)(F)F.CC(=O)c1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate?
The InChIKey is AKHSTCPTGSJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7F3O2/c1-5(13)6-2-3-8(14)7(4-6)9(10,11)12;1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-4,14H,1H3;2-5H,1H3.
What are the key properties of 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate?
1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate has a molecular weight of 408.29 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 157142178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).