2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate

C11H5F6O5- — CID 170682091

IUPAC2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate
SMILESO=C(CC(F)(F)F)Oc1cccc(C(=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C11H6F6O5/c12-10(13,14)4-7(18)21-6-3-1-2-5(9(19)20)8(6)22-11(15,16)17/h1-3H,4H2,(H,19,20)/p-1
InChIKeyKIBMAWNGOZEYEN-UHFFFAOYSA-M
MW331.14 g/mol
LogP1.81
Rot. Bonds4

About 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate

2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate (PubChem CID 170682091) has the molecular formula C11H5F6O5- and a molecular weight of 331.14 g/mol. Its IUPAC name is 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate
PubChem CID170682091
Molecular FormulaC11H5F6O5-
Molecular Weight331.14 g/mol
Exact Mass331.00
IUPAC Name2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate
SMILESO=C(CC(F)(F)F)Oc1cccc(C(=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C11H6F6O5/c12-10(13,14)4-7(18)21-6-3-1-2-5(9(19)20)8(6)22-11(15,16)17/h1-3H,4H2,(H,19,20)/p-1
InChIKeyKIBMAWNGOZEYEN-UHFFFAOYSA-M
XLogP1.81
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid
CID 170682092
2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949
2-(trifluoromethoxy)benzoate
CID 6933714
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
2-chloro-1-[3-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619579
2-propanoyloxybenzoate
CID 23200401
3-(difluoromethoxy)-2-methoxybenzoate
CID 170682141
2-tetradecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681872
2-dodecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681904
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
CID 170997709
2-chloro-1-[3-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134617645

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate?
The IUPAC name of 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate (CID 170682091) is 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate.
What is the SMILES notation for 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate?
The canonical SMILES for 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate is O=C(CC(F)(F)F)Oc1cccc(C(=O)[O-])c1OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate?
The InChIKey is KIBMAWNGOZEYEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F6O5/c12-10(13,14)4-7(18)21-6-3-1-2-5(9(19)20)8(6)22-11(15,16)17/h1-3H,4H2,(H,19,20)/p-1.
What are the key properties of 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate?
2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate has a molecular weight of 331.14 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate is sourced from PubChem (CID 170682091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).