(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

C9H16ClF3N2 — CID 131043305

IUPAC(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCl.NC1CC[C@H]2CN(CC(F)(F)F)C[C@@H]12
InChIInChI=1S/C9H15F3N2.ClH/c10-9(11,12)5-14-3-6-1-2-8(13)7(6)4-14;/h6-8H,1-5,13H2;1H/t6-,7+,8?;/m0./s1
InChIKeyVGZKERGLXRINEP-GZVYQWMRSA-N
MW244.69 g/mol
LogP1.64
Rot. Bonds1

About (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (PubChem CID 131043305) has the molecular formula C9H16ClF3N2 and a molecular weight of 244.69 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
PubChem CID131043305
Molecular FormulaC9H16ClF3N2
Molecular Weight244.69 g/mol
Exact Mass244.10
IUPAC Name(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCl.NC1CC[C@H]2CN(CC(F)(F)F)C[C@@H]12
InChIInChI=1S/C9H15F3N2.ClH/c10-9(11,12)5-14-3-6-1-2-8(13)7(6)4-14;/h6-8H,1-5,13H2;1H/t6-,7+,8?;/m0./s1
InChIKeyVGZKERGLXRINEP-GZVYQWMRSA-N
XLogP1.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The IUPAC name of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (CID 131043305) is (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is Cl.NC1CC[C@H]2CN(CC(F)(F)F)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The InChIKey is VGZKERGLXRINEP-GZVYQWMRSA-N. The full InChI is InChI=1S/C9H15F3N2.ClH/c10-9(11,12)5-14-3-6-1-2-8(13)7(6)4-14;/h6-8H,1-5,13H2;1H/t6-,7+,8?;/m0./s1.
What are the key properties of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride has a molecular weight of 244.69 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is sourced from PubChem (CID 131043305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).