(1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine

C13H23F3N2 — CID 137444465

IUPAC(1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCC(C)N1C[C@H]2CC[C@@H](C1)C2NCCC(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-9(2)18-7-10-3-4-11(8-18)12(10)17-6-5-13(14,15)16/h9-12,17H,3-8H2,1-2H3/t10-,11+,12?
InChIKeyAXCACNJQFSXGNK-FOSCPWQOSA-N
MW264.33 g/mol
LogP2.65
Rot. Bonds4

About (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine

(1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 137444465) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID137444465
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Name(1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCC(C)N1C[C@H]2CC[C@@H](C1)C2NCCC(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-9(2)18-7-10-3-4-11(8-18)12(10)17-6-5-13(14,15)16/h9-12,17H,3-8H2,1-2H3/t10-,11+,12?
InChIKeyAXCACNJQFSXGNK-FOSCPWQOSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine (CID 137444465) is (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine is CC(C)N1C[C@H]2CC[C@@H](C1)C2NCCC(F)(F)F.
What is the InChIKey of (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is AXCACNJQFSXGNK-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-9(2)18-7-10-3-4-11(8-18)12(10)17-6-5-13(14,15)16/h9-12,17H,3-8H2,1-2H3/t10-,11+,12?.
What are the key properties of (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
(1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 264.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-propan-2-yl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 137444465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).