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

C12H21F3N2 — CID 137444451

IUPAC(1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCCN1C[C@H]2CC[C@@H](C1)C2NCCC(F)(F)F
InChIInChI=1S/C12H21F3N2/c1-2-17-7-9-3-4-10(8-17)11(9)16-6-5-12(13,14)15/h9-11,16H,2-8H2,1H3/t9-,10+,11?
InChIKeyNLSSBWPGFWCMAO-ZACCUICWSA-N
MW250.31 g/mol
LogP2.26
Rot. Bonds4

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

(1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 137444451) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID137444451
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name(1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCCN1C[C@H]2CC[C@@H](C1)C2NCCC(F)(F)F
InChIInChI=1S/C12H21F3N2/c1-2-17-7-9-3-4-10(8-17)11(9)16-6-5-12(13,14)15/h9-11,16H,2-8H2,1H3/t9-,10+,11?
InChIKeyNLSSBWPGFWCMAO-ZACCUICWSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine (CID 137444451) is (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine is CCN1C[C@H]2CC[C@@H](C1)C2NCCC(F)(F)F.
What is the InChIKey of (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is NLSSBWPGFWCMAO-ZACCUICWSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-2-17-7-9-3-4-10(8-17)11(9)16-6-5-12(13,14)15/h9-11,16H,2-8H2,1H3/t9-,10+,11?.
What are the key properties of (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine?
(1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 250.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-ethyl-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 137444451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).