3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid

C18H23F3O4 — CID 170686570

IUPAC3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
SMILESCC(C)C(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CCCCC1
InChIInChI=1S/C18H23F3O4/c1-11(2)17(24-13-6-4-3-5-7-13)25-15-10-12(16(22)23)8-9-14(15)18(19,20)21/h8-11,13,17H,3-7H2,1-2H3,(H,22,23)
InChIKeyHEGLQXRXEYXAFS-UHFFFAOYSA-N
MW360.37 g/mol
LogP5.11
Rot. Bonds6

About 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid

3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid (PubChem CID 170686570) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
PubChem CID170686570
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
SMILESCC(C)C(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CCCCC1
InChIInChI=1S/C18H23F3O4/c1-11(2)17(24-13-6-4-3-5-7-13)25-15-10-12(16(22)23)8-9-14(15)18(19,20)21/h8-11,13,17H,3-7H2,1-2H3,(H,22,23)
InChIKeyHEGLQXRXEYXAFS-UHFFFAOYSA-N
XLogP5.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid (CID 170686570) is 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid is CC(C)C(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CCCCC1.
What is the InChIKey of 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid?
The InChIKey is HEGLQXRXEYXAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-11(2)17(24-13-6-4-3-5-7-13)25-15-10-12(16(22)23)8-9-14(15)18(19,20)21/h8-11,13,17H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid?
3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170686570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).