1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

C16H17BrF3NO2 — CID 58123545

IUPAC1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C16H17BrF3NO2/c1-8-12-6-9-5-11(17)13(22)7-10(9)15(8,2)3-4-21(12)14(23)16(18,19)20/h5,7-8,12,22H,3-4,6H2,1-2H3/t8-,12-,15-/m1/s1
InChIKeyDUKHTEQOZKBSSA-AOAMOSOWSA-N
MW392.22 g/mol
LogP3.77
Rot. Bonds

About 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (PubChem CID 58123545) has the molecular formula C16H17BrF3NO2 and a molecular weight of 392.22 g/mol. Its IUPAC name is 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
PubChem CID58123545
Molecular FormulaC16H17BrF3NO2
Molecular Weight392.22 g/mol
Exact Mass391.04
IUPAC Name1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C16H17BrF3NO2/c1-8-12-6-9-5-11(17)13(22)7-10(9)15(8,2)3-4-21(12)14(23)16(18,19)20/h5,7-8,12,22H,3-4,6H2,1-2H3/t8-,12-,15-/m1/s1
InChIKeyDUKHTEQOZKBSSA-AOAMOSOWSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (CID 58123545) is 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is C[C@@H]1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2C(=O)C(F)(F)F.
What is the InChIKey of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The InChIKey is DUKHTEQOZKBSSA-AOAMOSOWSA-N. The full InChI is InChI=1S/C16H17BrF3NO2/c1-8-12-6-9-5-11(17)13(22)7-10(9)15(8,2)3-4-21(12)14(23)16(18,19)20/h5,7-8,12,22H,3-4,6H2,1-2H3/t8-,12-,15-/m1/s1.
What are the key properties of 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone has a molecular weight of 392.22 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58123545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).