N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine

C13H17F3N4 — CID 133399633

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccnc(NCC2CN3CCN2CC3)c1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)10-1-2-17-12(7-10)18-8-11-9-19-3-5-20(11)6-4-19/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyBNJDOSGDNGINQT-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.51
Rot. Bonds3

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 133399633) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID133399633
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccnc(NCC2CN3CCN2CC3)c1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)10-1-2-17-12(7-10)18-8-11-9-19-3-5-20(11)6-4-19/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyBNJDOSGDNGINQT-UHFFFAOYSA-N
XLogP1.51
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine (CID 133399633) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccnc(NCC2CN3CCN2CC3)c1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BNJDOSGDNGINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c14-13(15,16)10-1-2-17-12(7-10)18-8-11-9-19-3-5-20(11)6-4-19/h1-2,7,11H,3-6,8-9H2,(H,17,18).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 286.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 133399633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).