5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine

C13H16ClF3N4 — CID 139405202

IUPAC5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine
SMILESNc1cc(N2C3CC[C@@H]2CN(CC(F)(F)F)C3)ncc1Cl
InChIInChI=1S/C13H16ClF3N4/c14-10-4-19-12(3-11(10)18)21-8-1-2-9(21)6-20(5-8)7-13(15,16)17/h3-4,8-9H,1-2,5-7H2,(H2,18,19)/t8-,9?/m1/s1
InChIKeyWYEDRILUFJPYGN-VEDVMXKPSA-N
MW320.75 g/mol
LogP2.53
Rot. Bonds2

About 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine

5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine (PubChem CID 139405202) has the molecular formula C13H16ClF3N4 and a molecular weight of 320.75 g/mol. Its IUPAC name is 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine.

Molecular Properties

Compound Name5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine
PubChem CID139405202
Molecular FormulaC13H16ClF3N4
Molecular Weight320.75 g/mol
Exact Mass320.10
IUPAC Name5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine
SMILESNc1cc(N2C3CC[C@@H]2CN(CC(F)(F)F)C3)ncc1Cl
InChIInChI=1S/C13H16ClF3N4/c14-10-4-19-12(3-11(10)18)21-8-1-2-9(21)6-20(5-8)7-13(15,16)17/h3-4,8-9H,1-2,5-7H2,(H2,18,19)/t8-,9?/m1/s1
InChIKeyWYEDRILUFJPYGN-VEDVMXKPSA-N
XLogP2.53
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine?
The IUPAC name of 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine (CID 139405202) is 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine.
What is the SMILES notation for 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine?
The canonical SMILES for 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine is Nc1cc(N2C3CC[C@@H]2CN(CC(F)(F)F)C3)ncc1Cl.
What is the InChIKey of 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine?
The InChIKey is WYEDRILUFJPYGN-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H16ClF3N4/c14-10-4-19-12(3-11(10)18)21-8-1-2-9(21)6-20(5-8)7-13(15,16)17/h3-4,8-9H,1-2,5-7H2,(H2,18,19)/t8-,9?/m1/s1.
What are the key properties of 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine?
5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine has a molecular weight of 320.75 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5R)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-amine is sourced from PubChem (CID 139405202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).