(3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C13H17F3N4 — CID 64584516

IUPAC(3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)11-3-4-18-12(19-11)20-6-8-1-2-10(17)5-9(8)7-20/h3-4,8-10H,1-2,5-7,17H2/t8-,9+,10?/m1/s1
InChIKeyLIXSYCFTKUFMQC-ZDGBYWQASA-N
MW286.30 g/mol
LogP2.06
Rot. Bonds1

About (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 64584516) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID64584516
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name(3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)11-3-4-18-12(19-11)20-6-8-1-2-10(17)5-9(8)7-20/h3-4,8-10H,1-2,5-7,17H2/t8-,9+,10?/m1/s1
InChIKeyLIXSYCFTKUFMQC-ZDGBYWQASA-N
XLogP2.06
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 64584516) is (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is LIXSYCFTKUFMQC-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H17F3N4/c14-13(15,16)11-3-4-18-12(19-11)20-6-8-1-2-10(17)5-9(8)7-20/h3-4,8-10H,1-2,5-7,17H2/t8-,9+,10?/m1/s1.
What are the key properties of (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 286.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 64584516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).