2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline

C11H11F3N2O — CID 171063510

IUPAC2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline
SMILESNc1cc(F)c(N2C[C@@H]3C[C@H]2CO3)c(F)c1F
InChIInChI=1S/C11H11F3N2O/c12-7-2-8(15)9(13)10(14)11(7)16-3-6-1-5(16)4-17-6/h2,5-6H,1,3-4,15H2/t5-,6-/m0/s1
InChIKeyGSWFYMGORKIWFG-WDSKDSINSA-N
MW244.22 g/mol
LogP1.66
Rot. Bonds1

About 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline

2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline (PubChem CID 171063510) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline
PubChem CID171063510
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline
SMILESNc1cc(F)c(N2C[C@@H]3C[C@H]2CO3)c(F)c1F
InChIInChI=1S/C11H11F3N2O/c12-7-2-8(15)9(13)10(14)11(7)16-3-6-1-5(16)4-17-6/h2,5-6H,1,3-4,15H2/t5-,6-/m0/s1
InChIKeyGSWFYMGORKIWFG-WDSKDSINSA-N
XLogP1.66
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline?
The IUPAC name of 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline (CID 171063510) is 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline?
The canonical SMILES for 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline is Nc1cc(F)c(N2C[C@@H]3C[C@H]2CO3)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline?
The InChIKey is GSWFYMGORKIWFG-WDSKDSINSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-7-2-8(15)9(13)10(14)11(7)16-3-6-1-5(16)4-17-6/h2,5-6H,1,3-4,15H2/t5-,6-/m0/s1.
What are the key properties of 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline?
2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline has a molecular weight of 244.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline is sourced from PubChem (CID 171063510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).