3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid

C22H19F7O3 — CID 10226723

About 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid (PubChem CID 10226723) has the molecular formula C22H19F7O3 and a molecular weight of 464.38 g/mol. Its IUPAC name is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
• PubChem CID: 10226723
• Molecular Formula: C22H19F7O3
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.12
• IUPAC Name: 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
• SMILES: CC(OC1CCC(C(=O)O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H19F7O3/c1-11(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)32-18-7-6-17(20(30)31)19(18)12-2-4-16(23)5-3-12/h2-5,8-11,17-19H,6-7H2,1H3,(H,30,31)
• InChIKey: VETUVXFSPPFPDP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?

The IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid (CID 10226723) is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid.

What is the SMILES notation for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?

The canonical SMILES for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid is CC(OC1CCC(C(=O)O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?

The InChIKey is VETUVXFSPPFPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7O3/c1-11(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)32-18-7-6-17(20(30)31)19(18)12-2-4-16(23)5-3-12/h2-5,8-11,17-19H,6-7H2,1H3,(H,30,31).

What are the key properties of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid has a molecular weight of 464.38 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 10226723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).