2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one

C11H16F3NO3 — CID 165145347

IUPAC2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C(F)(F)F)CCN1CC2
InChIInChI=1S/C11H16F3NO3/c1-18-7-10(6-16)8(17)9(11(12,13)14)2-4-15(10)5-3-9/h16H,2-7H2,1H3
InChIKeyCZAZPNRCOLKFMC-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.59
Rot. Bonds3

About 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one

2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145347) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145347
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C(F)(F)F)CCN1CC2
InChIInChI=1S/C11H16F3NO3/c1-18-7-10(6-16)8(17)9(11(12,13)14)2-4-15(10)5-3-9/h16H,2-7H2,1H3
InChIKeyCZAZPNRCOLKFMC-UHFFFAOYSA-N
XLogP0.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 52918385
CID 322968
CID 322968
CID 73707386
CID 73707386
CID 76965201
CID 76965201
CID 165145279
CID 165145279
CID 165145289
CID 165145289
CID 165145309
CID 165145309
CID 165145310
CID 165145310
CID 165145317
CID 165145317
CID 165145323
CID 165145323
CID 165145328
CID 165145328
CID 165145334
CID 165145334

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 165145347) is 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is COCC1(CO)C(=O)C2(C(F)(F)F)CCN1CC2.
What is the InChIKey of 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CZAZPNRCOLKFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-18-7-10(6-16)8(17)9(11(12,13)14)2-4-15(10)5-3-9/h16H,2-7H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 267.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).