trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C15H19F2NO3 — CID 166992239

About trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166992239) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 166992239
• Molecular Formula: C15H19F2NO3
• Molecular Weight: 299.32 g/mol
• Exact Mass: 299.13
• IUPAC Name: trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCc1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(C(F)F)n1
• InChI: InChI=1S/C15H19F2NO3/c1-2-10-6-7-12(13(18-10)14(16)17)21-11-5-3-4-9(8-11)15(19)20/h6-7,9,11,14H,2-5,8H2,1H3,(H,19,20)/t9-,11-/m0/s1
• InChIKey: AIAZSWBWELTUFR-ONGXEEELSA-N
• XLogP: 3.60
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.32
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166992239) is trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCc1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(C(F)F)n1.

What is the InChIKey of trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is AIAZSWBWELTUFR-ONGXEEELSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-2-10-6-7-12(13(18-10)14(16)17)21-11-5-3-4-9(8-11)15(19)20/h6-7,9,11,14H,2-5,8H2,1H3,(H,19,20)/t9-,11-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166992239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).