[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate

C17H13F3O4 — CID 135057575

IUPAC[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1c(OC(C)=O)cccc1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c1-10(21)23-14-8-4-3-6-12(14)16-13(17(18,19)20)7-5-9-15(16)24-11(2)22/h3-9H,1-2H3
InChIKeyHKTRMWSFPPOCEJ-UHFFFAOYSA-N
MW338.28 g/mol
LogP4.22
Rot. Bonds3

About [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate

[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate (PubChem CID 135057575) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
PubChem CID135057575
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1c(OC(C)=O)cccc1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c1-10(21)23-14-8-4-3-6-12(14)16-13(17(18,19)20)7-5-9-15(16)24-11(2)22/h3-9H,1-2H3
InChIKeyHKTRMWSFPPOCEJ-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.22
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-hydroxy-2-(trifluoromethyl)phenyl] acetate
CID 164772519
1-fluoro-2-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)benzene
CID 134631115
1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
CID 157142178
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 135391526
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
triphenylen-1-yl acetate
CID 87276472
[2-[2-chloro-4-(trifluoromethyl)phenyl]-3-hydroxyphenyl] acetate
CID 54489548
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930
(3-acetyloxy-2-phenyldiazenylphenyl) acetate
CID 134935103
[2-(4-aminophenyl)phenyl] acetate
CID 68788383
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536

Frequently Asked Questions

What is the IUPAC name of [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate?
The IUPAC name of [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate (CID 135057575) is [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate.
What is the SMILES notation for [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate?
The canonical SMILES for [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate is CC(=O)Oc1ccccc1-c1c(OC(C)=O)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate?
The InChIKey is HKTRMWSFPPOCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4/c1-10(21)23-14-8-4-3-6-12(14)16-13(17(18,19)20)7-5-9-15(16)24-11(2)22/h3-9H,1-2H3.
What are the key properties of [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate?
[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate has a molecular weight of 338.28 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate is sourced from PubChem (CID 135057575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).