5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

C16H21F11O3 — CID 88953163

About 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (PubChem CID 88953163) has the molecular formula C16H21F11O3 and a molecular weight of 470.32 g/mol. Its IUPAC name is 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

• Compound Name: 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
• PubChem CID: 88953163
• Molecular Formula: C16H21F11O3
• Molecular Weight: 470.32 g/mol
• Exact Mass: 470.13
• IUPAC Name: 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
• SMILES: CCC1CC([C@H](O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)C1(F)C(C)(F)F
• InChI: InChI=1S/C16H21F11O3/c1-3-8-7-9(14(20,21)13(8,19)11(2,17)18)10(28)30-6-4-5-12(29,15(22,23)24)16(25,26)27/h8-10,28-29H,3-7H2,1-2H3/t8?,9?,10-,13?/m1/s1
• InChIKey: KEEULGHUWKTWHT-GKZKWPOTSA-N
• XLogP: 5.00
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.32
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?

The IUPAC name of 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (CID 88953163) is 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.

What is the SMILES notation for 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?

The canonical SMILES for 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is CCC1CC([C@H](O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)C1(F)C(C)(F)F.

What is the InChIKey of 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?

The InChIKey is KEEULGHUWKTWHT-GKZKWPOTSA-N. The full InChI is InChI=1S/C16H21F11O3/c1-3-8-7-9(14(20,21)13(8,19)11(2,17)18)10(28)30-6-4-5-12(29,15(22,23)24)16(25,26)27/h8-10,28-29H,3-7H2,1-2H3/t8?,9?,10-,13?/m1/s1.

What are the key properties of 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?

5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 470.32 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-[3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentyl]-hydroxymethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 88953163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).