3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid

C15H17F3O4 — CID 170686007

IUPAC3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid
SMILESCC(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CCCC1
InChIInChI=1S/C15H17F3O4/c1-9(21-11-4-2-3-5-11)22-13-8-10(14(19)20)6-7-12(13)15(16,17)18/h6-9,11H,2-5H2,1H3,(H,19,20)
InChIKeyWTHXJEACWYEXLI-UHFFFAOYSA-N
MW318.29 g/mol
LogP4.09
Rot. Bonds5

About 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid

3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid (PubChem CID 170686007) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid
PubChem CID170686007
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid
SMILESCC(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CCCC1
InChIInChI=1S/C15H17F3O4/c1-9(21-11-4-2-3-5-11)22-13-8-10(14(19)20)6-7-12(13)15(16,17)18/h6-9,11H,2-5H2,1H3,(H,19,20)
InChIKeyWTHXJEACWYEXLI-UHFFFAOYSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
CID 170686570
3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid
CID 170686548
3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
CID 170686478
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-(bromomethyl)-3-cyclopropyloxybenzoic acid
CID 122501354
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686045
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134618862
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
CID 170686261
3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
CID 170686635

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid (CID 170686007) is 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid is CC(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CCCC1.
What is the InChIKey of 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid?
The InChIKey is WTHXJEACWYEXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-9(21-11-4-2-3-5-11)22-13-8-10(14(19)20)6-7-12(13)15(16,17)18/h6-9,11H,2-5H2,1H3,(H,19,20).
What are the key properties of 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid?
3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid has a molecular weight of 318.29 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170686007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).