(4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C15H18F3NO — CID 97159790

IUPAC(4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESFc1cc(F)c(CN2CC[C@H]3OCCC[C@@H]3C2)cc1F
InChIInChI=1S/C15H18F3NO/c16-12-7-14(18)13(17)6-11(12)9-19-4-3-15-10(8-19)2-1-5-20-15/h6-7,10,15H,1-5,8-9H2/t10-,15-/m1/s1
InChIKeyXEZSXGNRIIRRID-MEBBXXQBSA-N
MW285.31 g/mol
LogP3.10
Rot. Bonds2

About (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

(4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 97159790) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID97159790
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name(4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESFc1cc(F)c(CN2CC[C@H]3OCCC[C@@H]3C2)cc1F
InChIInChI=1S/C15H18F3NO/c16-12-7-14(18)13(17)6-11(12)9-19-4-3-15-10(8-19)2-1-5-20-15/h6-7,10,15H,1-5,8-9H2/t10-,15-/m1/s1
InChIKeyXEZSXGNRIIRRID-MEBBXXQBSA-N
XLogP3.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine with MolForge

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Related Compounds

7-[(3,4-Difluorophenyl)methyl]-1-oxa-7-azaspiro[3.5]nonane
CID 136540584
N-[(3-fluoro-4-methylphenyl)methyl]-N-methyl-2-[(2R)-oxan-2-yl]ethanamine
CID 164634196
(1R,5S)-3-[(3,5-difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 11523438
3-[(3,5-Difluorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 72994070
1-Benzyl-3-(trifluoromethoxymethyl)piperidine
CID 118182067
8-[(3,4-Difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 126483093
9-Benzyl-4-fluoro-1-oxa-9-azaspiro[5.5]undecane
CID 146273029
N-[(4-fluorophenyl)methyl]-N-methyl-2-(oxan-4-yl)ethanamine
CID 166879859
10-Benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane
CID 4961515
1-[(4-Fluorophenyl)methyl]-3-(methoxymethyl)piperidine
CID 52992932
1-[(2,5-Difluorophenyl)methyl]-3-(methoxymethyl)piperidine
CID 56764599
1-[(2-Fluorophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine
CID 71976758

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 97159790) is (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is Fc1cc(F)c(CN2CC[C@H]3OCCC[C@@H]3C2)cc1F.
What is the InChIKey of (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is XEZSXGNRIIRRID-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H18F3NO/c16-12-7-14(18)13(17)6-11(12)9-19-4-3-15-10(8-19)2-1-5-20-15/h6-7,10,15H,1-5,8-9H2/t10-,15-/m1/s1.
What are the key properties of (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 285.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-[(2,4,5-trifluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 97159790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).