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

C19H19F3N2O2 — CID 129115578

IUPAC4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)26-15-7-1-12(2-8-15)10-23-14-5-3-13(4-6-14)18-17-9-16(25-18)11-24-17/h1-8,16-18,23-24H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyPMNWXQFCSCPDHN-OKZBNKHCSA-N
MW364.37 g/mol
LogP4.00
Rot. Bonds5

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

4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 129115578) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID129115578
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)26-15-7-1-12(2-8-15)10-23-14-5-3-13(4-6-14)18-17-9-16(25-18)11-24-17/h1-8,16-18,23-24H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyPMNWXQFCSCPDHN-OKZBNKHCSA-N
XLogP4.00
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phenyl-[4-(2-pyrrolidin-1-yl-ethoxy)-benzyl]-amine
CID 10637703
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea
CID 71086799
Icmt-IN-55
CID 53387554
N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
CID 71717140
N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
CID 71718372
(4-Methoxy-benzyl)-(4-morpholin-4-yl-phenyl)-amine
CID 2268617
2-(4-methoxyphenyl)-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 45889460
4-[(2S)-morpholin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 68325652
N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325799
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]urea
CID 71086841
2,2,2-trifluoro-N-[(1S)-1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 117885350
N-[(1S)-1-[4-[1-[4-(difluoromethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 117885355

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-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 129115578) is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is FC(F)(F)Oc1ccc(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-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is PMNWXQFCSCPDHN-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c20-19(21,22)26-15-7-1-12(2-8-15)10-23-14-5-3-13(4-6-14)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-(trifluoromethoxy)phenyl]methyl]aniline?
4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 364.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 129115578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).