4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one

C17H19F6NO2 — CID 18681993

IUPAC4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)(C)C1Oc1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C17H19F6NO2/c1-14(2)7-10(25)8-15(3,4)13(14)26-12-6-9(16(18,19)20)5-11(24-12)17(21,22)23/h5-6,13H,7-8H2,1-4H3
InChIKeyDKOPIDLPOGEPTN-UHFFFAOYSA-N
MW383.33 g/mol
LogP5.28
Rot. Bonds2

About 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one

4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one (PubChem CID 18681993) has the molecular formula C17H19F6NO2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one.

Molecular Properties

Compound Name4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one
PubChem CID18681993
Molecular FormulaC17H19F6NO2
Molecular Weight383.33 g/mol
Exact Mass383.13
IUPAC Name4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)(C)C1Oc1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C17H19F6NO2/c1-14(2)7-10(25)8-15(3,4)13(14)26-12-6-9(16(18,19)20)5-11(24-12)17(21,22)23/h5-6,13H,7-8H2,1-4H3
InChIKeyDKOPIDLPOGEPTN-UHFFFAOYSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one?
The IUPAC name of 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one (CID 18681993) is 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one.
What is the SMILES notation for 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one?
The canonical SMILES for 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one is CC1(C)CC(=O)CC(C)(C)C1Oc1cc(C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one?
The InChIKey is DKOPIDLPOGEPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO2/c1-14(2)7-10(25)8-15(3,4)13(14)26-12-6-9(16(18,19)20)5-11(24-12)17(21,22)23/h5-6,13H,7-8H2,1-4H3.
What are the key properties of 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one?
4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one has a molecular weight of 383.33 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(trifluoromethyl)-2-pyridinyl]oxy]-3,3,5,5-tetramethylcyclohexan-1-one is sourced from PubChem (CID 18681993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).