3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one

C11H13F6NO2 — CID 103310177

IUPAC3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H13F6NO2/c12-10(13,14)8(11(15,16)17)9(20)18-5-1-2-6(18)4-7(19)3-5/h5-8,19H,1-4H2
InChIKeyDMDKRQNVYCJOOA-UHFFFAOYSA-N
MW305.22 g/mol
LogP2.24
Rot. Bonds1

About 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one (PubChem CID 103310177) has the molecular formula C11H13F6NO2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one
PubChem CID103310177
Molecular FormulaC11H13F6NO2
Molecular Weight305.22 g/mol
Exact Mass305.09
IUPAC Name3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H13F6NO2/c12-10(13,14)8(11(15,16)17)9(20)18-5-1-2-6(18)4-7(19)3-5/h5-8,19H,1-4H2
InChIKeyDMDKRQNVYCJOOA-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 151204449
(1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155046993
(1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155047161
(1R,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155047688
(1R,2S,3R,5S)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 172774178
1-(3-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)ethanone
CID 253214
2,2,2-Trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763480
1-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 63763595
3,3,3-Trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63764338
2,2,2-Trifluoroethyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 63932703
4,4,4-Trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 65711369
3,3,3-Trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanoic acid
CID 80996119

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one (CID 103310177) is 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1C2CCC1CC(O)C2.
What is the InChIKey of 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one?
The InChIKey is DMDKRQNVYCJOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO2/c12-10(13,14)8(11(15,16)17)9(20)18-5-1-2-6(18)4-7(19)3-5/h5-8,19H,1-4H2.
What are the key properties of 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one has a molecular weight of 305.22 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103310177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).