4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C13H15F3N2O2 — CID 66393057

IUPAC4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc(F)c(OC(F)F)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H15F3N2O2/c14-9-3-10(17)11(4-12(9)20-13(15)16)18-5-7-1-2-8(6-18)19-7/h3-4,7-8,13H,1-2,5-6,17H2
InChIKeyFWHQRVQBEJRLRN-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.38
Rot. Bonds3

About 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 66393057) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID66393057
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc(F)c(OC(F)F)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H15F3N2O2/c14-9-3-10(17)11(4-12(9)20-13(15)16)18-5-7-1-2-8(6-18)19-7/h3-4,7-8,13H,1-2,5-6,17H2
InChIKeyFWHQRVQBEJRLRN-UHFFFAOYSA-N
XLogP2.38
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 66393057) is 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Nc1cc(F)c(OC(F)F)cc1N1CC2CCC(C1)O2.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is FWHQRVQBEJRLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-9-3-10(17)11(4-12(9)20-13(15)16)18-5-7-1-2-8(6-18)19-7/h3-4,7-8,13H,1-2,5-6,17H2.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 288.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 66393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).