N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C12H13F3N2O — CID 80602272

IUPACN-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccnc(NC2CC3CCC2O3)c1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)7-3-4-16-11(5-7)17-9-6-8-1-2-10(9)18-8/h3-5,8-10H,1-2,6H2,(H,16,17)
InChIKeyXWNQOPOCMDUTEO-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.83
Rot. Bonds2

About N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 80602272) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID80602272
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC NameN-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccnc(NC2CC3CCC2O3)c1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)7-3-4-16-11(5-7)17-9-6-8-1-2-10(9)18-8/h3-5,8-10H,1-2,6H2,(H,16,17)
InChIKeyXWNQOPOCMDUTEO-UHFFFAOYSA-N
XLogP2.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 80602272) is N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccnc(NC2CC3CCC2O3)c1.
What is the InChIKey of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XWNQOPOCMDUTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)7-3-4-16-11(5-7)17-9-6-8-1-2-10(9)18-8/h3-5,8-10H,1-2,6H2,(H,16,17).
What are the key properties of N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 258.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 80602272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).