3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate

C19H16F3O3- — CID 170686642

IUPAC3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
SMILESO=C([O-])c1ccc(C(F)(F)F)c(OC2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C19H17F3O3/c20-19(21,22)15-9-8-13(17(23)24)12-16(15)25-18(10-4-5-11-18)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,23,24)/p-1
InChIKeyZBPFWVNXTVKKCT-UHFFFAOYSA-M
MW349.33 g/mol
LogP3.92
Rot. Bonds4

About 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate

3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate (PubChem CID 170686642) has the molecular formula C19H16F3O3- and a molecular weight of 349.33 g/mol. Its IUPAC name is 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
PubChem CID170686642
Molecular FormulaC19H16F3O3-
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
SMILESO=C([O-])c1ccc(C(F)(F)F)c(OC2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C19H17F3O3/c20-19(21,22)15-9-8-13(17(23)24)12-16(15)25-18(10-4-5-11-18)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,23,24)/p-1
InChIKeyZBPFWVNXTVKKCT-UHFFFAOYSA-M
XLogP3.92
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate (CID 170686642) is 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate is O=C([O-])c1ccc(C(F)(F)F)c(OC2(c3ccccc3)CCCC2)c1.
What is the InChIKey of 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
The InChIKey is ZBPFWVNXTVKKCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F3O3/c20-19(21,22)15-9-8-13(17(23)24)12-16(15)25-18(10-4-5-11-18)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,23,24)/p-1.
What are the key properties of 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate has a molecular weight of 349.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).