3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid

C12H5F9O5 — CID 170681913

IUPAC3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)C(C(F)(F)F)C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H5F9O5/c13-10(14,15)7(11(16,17)18)9(24)25-5-2-1-4(8(22)23)3-6(5)26-12(19,20)21/h1-3,7H,(H,22,23)
InChIKeyYGDXKHDVQXVOSM-UHFFFAOYSA-N
MW400.15 g/mol
LogP3.93
Rot. Bonds4

About 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid

3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid (PubChem CID 170681913) has the molecular formula C12H5F9O5 and a molecular weight of 400.15 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
PubChem CID170681913
Molecular FormulaC12H5F9O5
Molecular Weight400.15 g/mol
Exact Mass400.00
IUPAC Name3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)C(C(F)(F)F)C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H5F9O5/c13-10(14,15)7(11(16,17)18)9(24)25-5-2-1-4(8(22)23)3-6(5)26-12(19,20)21/h1-3,7H,(H,22,23)
InChIKeyYGDXKHDVQXVOSM-UHFFFAOYSA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 53.93
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-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
2-[5-carboxy-2-(trifluoromethoxy)phenoxy]carbonyl-4,6-diiodophenolate
CID 170681870
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
4-(trifluoromethoxy)-3-(trifluoromethyl)benzamide
CID 170999511
3-amino-4-fluoro-5-(trifluoromethoxy)benzoic acid
CID 134649980
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 56623025
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
The IUPAC name of 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid (CID 170681913) is 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid.
What is the SMILES notation for 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
The canonical SMILES for 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid is O=C(O)c1ccc(OC(=O)C(C(F)(F)F)C(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
The InChIKey is YGDXKHDVQXVOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F9O5/c13-10(14,15)7(11(16,17)18)9(24)25-5-2-1-4(8(22)23)3-6(5)26-12(19,20)21/h1-3,7H,(H,22,23).
What are the key properties of 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid?
3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid has a molecular weight of 400.15 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid is sourced from PubChem (CID 170681913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).