2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid

C11H6F6O5 — CID 170682092

IUPAC2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid
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)
InChIKeyKIBMAWNGOZEYEN-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.14
Rot. Bonds4

About 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid

2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid (PubChem CID 170682092) has the molecular formula C11H6F6O5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid
PubChem CID170682092
Molecular FormulaC11H6F6O5
Molecular Weight332.15 g/mol
Exact Mass332.01
IUPAC Name2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid
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)
InChIKeyKIBMAWNGOZEYEN-UHFFFAOYSA-N
XLogP3.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.14
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

2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoate
CID 170682091
3-acetyl-2-(trifluoromethoxy)benzoic acid
CID 174762676
2-chloro-1-[3-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619579
3-pyridin-2-yl-2-(trifluoromethoxy)benzoic acid
CID 175747155
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
CID 118834468
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
2-[3-methoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170997113
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
2-chloro-1-[3-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134617645
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
CID 134628031

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid?
The IUPAC name of 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid (CID 170682092) is 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid.
What is the SMILES notation for 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid?
The canonical SMILES for 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid 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)benzoic acid?
The InChIKey is KIBMAWNGOZEYEN-UHFFFAOYSA-N. 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).
What are the key properties of 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid?
2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid has a molecular weight of 332.15 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid is sourced from PubChem (CID 170682092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).