3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine

C12H21F3N2 — CID 65319027

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(N1CCCC2CCCC21)C(F)(F)F
InChIInChI=1S/C12H21F3N2/c13-12(14,15)11(6-7-16)17-8-2-4-9-3-1-5-10(9)17/h9-11H,1-8,16H2
InChIKeyRDGZWKUYIDFTDE-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.53
Rot. Bonds3

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 65319027) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID65319027
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(N1CCCC2CCCC21)C(F)(F)F
InChIInChI=1S/C12H21F3N2/c13-12(14,15)11(6-7-16)17-8-2-4-9-3-1-5-10(9)17/h9-11H,1-8,16H2
InChIKeyRDGZWKUYIDFTDE-UHFFFAOYSA-N
XLogP2.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine (CID 65319027) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine is NCCC(N1CCCC2CCCC21)C(F)(F)F.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is RDGZWKUYIDFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c13-12(14,15)11(6-7-16)17-8-2-4-9-3-1-5-10(9)17/h9-11H,1-8,16H2.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 250.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 65319027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).