3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid

C15H17F3O4 — CID 170686548

IUPAC3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid
SMILESCOC(Oc1cc(C(=O)O)ccc1C(F)(F)F)C1CCCC1
InChIInChI=1S/C15H17F3O4/c1-21-14(9-4-2-3-5-9)22-12-8-10(13(19)20)6-7-11(12)15(16,17)18/h6-9,14H,2-5H2,1H3,(H,19,20)
InChIKeyQVNQLIJROLBHIA-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.95
Rot. Bonds5

About 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid

3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid (PubChem CID 170686548) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid
PubChem CID170686548
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid
SMILESCOC(Oc1cc(C(=O)O)ccc1C(F)(F)F)C1CCCC1
InChIInChI=1S/C15H17F3O4/c1-21-14(9-4-2-3-5-9)22-12-8-10(13(19)20)6-7-11(12)15(16,17)18/h6-9,14H,2-5H2,1H3,(H,19,20)
InChIKeyQVNQLIJROLBHIA-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
CID 170686635
3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid
CID 170686007
3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
CID 170686570
3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
CID 170686478
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
N-cyclopentyl-4-methyl-3-(trifluoromethyl)benzamide;ethane
CID 143518769
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686045

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid (CID 170686548) is 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid is COC(Oc1cc(C(=O)O)ccc1C(F)(F)F)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid?
The InChIKey is QVNQLIJROLBHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-21-14(9-4-2-3-5-9)22-12-8-10(13(19)20)6-7-11(12)15(16,17)18/h6-9,14H,2-5H2,1H3,(H,19,20).
What are the key properties of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid?
3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid has a molecular weight of 318.29 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170686548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).