4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid

C16H18F3NO4 — CID 138597318

IUPAC4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C14H17NO2.C2HF3O2/c16-9-10-1-5-13(6-2-10)17-14-7-11-3-4-12(8-14)15-11;3-2(4,5)1(6)7/h1-2,5-6,9,11-12,14-15H,3-4,7-8H2;(H,6,7)/t11-,12+,14?;
InChIKeyYVFGQBPRIWDBCU-IEVOETTMSA-N
MW345.32 g/mol
LogP2.79
Rot. Bonds3

About 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid

4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 138597318) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid
PubChem CID138597318
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C14H17NO2.C2HF3O2/c16-9-10-1-5-13(6-2-10)17-14-7-11-3-4-12(8-14)15-11;3-2(4,5)1(6)7/h1-2,5-6,9,11-12,14-15H,3-4,7-8H2;(H,6,7)/t11-,12+,14?;
InChIKeyYVFGQBPRIWDBCU-IEVOETTMSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 138597456
4-cyclopropyloxybenzaldehyde
CID 71423039
4-cyclopentyloxybenzaldehyde
CID 3152724
2-(4-cyclopropyloxyphenyl)-2,2-difluoroacetic acid
CID 114520026
4-(1-acetylpiperidin-4-yl)oxybenzaldehyde
CID 23087524
benzaldehyde;2,2,2-trifluoroacetic acid
CID 160861235
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid
CID 117096712
3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 66754415
(1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 53318705
3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride
CID 77226760
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
CID 66840207

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid (CID 138597318) is 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1.
What is the InChIKey of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is YVFGQBPRIWDBCU-IEVOETTMSA-N. The full InChI is InChI=1S/C14H17NO2.C2HF3O2/c16-9-10-1-5-13(6-2-10)17-14-7-11-3-4-12(8-14)15-11;3-2(4,5)1(6)7/h1-2,5-6,9,11-12,14-15H,3-4,7-8H2;(H,6,7)/t11-,12+,14?;.
What are the key properties of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid?
4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 345.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138597318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).