3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid

C11H7F3O4 — CID 170682084

IUPAC3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
SMILESC#CCOc1cc(C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C11H7F3O4/c1-2-5-17-9-6-7(10(15)16)3-4-8(9)18-11(12,13)14/h1,3-4,6H,5H2,(H,15,16)
InChIKeyXRQCRAKSNQDGPU-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.30
Rot. Bonds4

About 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid

3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid (PubChem CID 170682084) has the molecular formula C11H7F3O4 and a molecular weight of 260.17 g/mol. Its IUPAC name is 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
PubChem CID170682084
Molecular FormulaC11H7F3O4
Molecular Weight260.17 g/mol
Exact Mass260.03
IUPAC Name3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
SMILESC#CCOc1cc(C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C11H7F3O4/c1-2-5-17-9-6-7(10(15)16)3-4-8(9)18-11(12,13)14/h1,3-4,6H,5H2,(H,15,16)
InChIKeyXRQCRAKSNQDGPU-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone
CID 158854512
3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid
CID 165057853
3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid
CID 170681865
3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
CID 170681913
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
CID 175457574
CID 175457574
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
4-hydroxy-2-prop-2-ynoxybenzoic acid
CID 156621026

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid (CID 170682084) is 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid is C#CCOc1cc(C(=O)O)ccc1OC(F)(F)F.
What is the InChIKey of 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid?
The InChIKey is XRQCRAKSNQDGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O4/c1-2-5-17-9-6-7(10(15)16)3-4-8(9)18-11(12,13)14/h1,3-4,6H,5H2,(H,15,16).
What are the key properties of 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid?
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid has a molecular weight of 260.17 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170682084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).