1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

C16H16F5NO2 — CID 124884376

IUPAC1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2)C(F)(F)F
InChIInChI=1S/C16H16F5NO2/c17-10-2-1-9(13(18)5-10)6-15(24)7-11-3-4-12(8-15)22(11)14(23)16(19,20)21/h1-2,5,11-12,24H,3-4,6-8H2/t11-,12-/m0/s1
InChIKeyQVLWPVPGFDCQMT-RYUDHWBXSA-N
MW349.30 g/mol
LogP2.95
Rot. Bonds2

About 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (PubChem CID 124884376) has the molecular formula C16H16F5NO2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
PubChem CID124884376
Molecular FormulaC16H16F5NO2
Molecular Weight349.30 g/mol
Exact Mass349.11
IUPAC Name1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2)C(F)(F)F
InChIInChI=1S/C16H16F5NO2/c17-10-2-1-9(13(18)5-10)6-15(24)7-11-3-4-12(8-15)22(11)14(23)16(19,20)21/h1-2,5,11-12,24H,3-4,6-8H2/t11-,12-/m0/s1
InChIKeyQVLWPVPGFDCQMT-RYUDHWBXSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122
N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 71908223
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
CID 136557959
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 136556891
3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 75397104
2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 98244789
2-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 71908135
2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 1446836
1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 64759664
(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98259700
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (CID 124884376) is 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is O=C(N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2)C(F)(F)F.
What is the InChIKey of 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?
The InChIKey is QVLWPVPGFDCQMT-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16F5NO2/c17-10-2-1-9(13(18)5-10)6-15(24)7-11-3-4-12(8-15)22(11)14(23)16(19,20)21/h1-2,5,11-12,24H,3-4,6-8H2/t11-,12-/m0/s1.
What are the key properties of 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?
1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone has a molecular weight of 349.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 124884376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).