4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one

C15H18F3NO3 — CID 71258536

IUPAC4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one
SMILESCC(O)Cc1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-9(20)6-10-7-13(15(16,17)18)19-14(8-10)22-12-4-2-11(21)3-5-12/h7-9,12,20H,2-6H2,1H3
InChIKeyABHFKDJHOMBFIL-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.91
Rot. Bonds4

About 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one

4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one (PubChem CID 71258536) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one
PubChem CID71258536
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one
SMILESCC(O)Cc1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-9(20)6-10-7-13(15(16,17)18)19-14(8-10)22-12-4-2-11(21)3-5-12/h7-9,12,20H,2-6H2,1H3
InChIKeyABHFKDJHOMBFIL-UHFFFAOYSA-N
XLogP2.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one?
The IUPAC name of 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one (CID 71258536) is 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one.
What is the SMILES notation for 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one?
The canonical SMILES for 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one is CC(O)Cc1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one?
The InChIKey is ABHFKDJHOMBFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(20)6-10-7-13(15(16,17)18)19-14(8-10)22-12-4-2-11(21)3-5-12/h7-9,12,20H,2-6H2,1H3.
What are the key properties of 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one?
4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one has a molecular weight of 317.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one is sourced from PubChem (CID 71258536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).