4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline

C19H19F3N2O — CID 118700448

IUPAC4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)14-5-1-12(2-6-14)10-23-15-7-3-13(4-8-15)18-17-9-16(25-18)11-24-17/h1-8,16-18,23-24H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyCUZNGSBWQVKKOQ-OKZBNKHCSA-N
MW348.37 g/mol
LogP4.12
Rot. Bonds4

About 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline

4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 118700448) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID118700448
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)14-5-1-12(2-6-14)10-23-15-7-3-13(4-8-15)18-17-9-16(25-18)11-24-17/h1-8,16-18,23-24H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyCUZNGSBWQVKKOQ-OKZBNKHCSA-N
XLogP4.12
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline (CID 118700448) is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1.
What is the InChIKey of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is CUZNGSBWQVKKOQ-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H19F3N2O/c20-19(21,22)14-5-1-12(2-6-14)10-23-15-7-3-13(4-8-15)18-17-9-16(25-18)11-24-17/h1-8,16-18,23-24H,9-11H2/t16-,17-,18+/m0/s1.
What are the key properties of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 348.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 118700448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).