(3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine

C₁₂H₁₉F₃N₄ — CID 141256070

About (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine

(3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 141256070) has the molecular formula C₁₂H₁₉F₃N₄ and a molecular weight of 276.31 g/mol. Its IUPAC name is (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine
• PubChem CID: 141256070
• Molecular Formula: C₁₂H₁₉F₃N₄
• Molecular Weight: 276.31 g/mol
• Exact Mass: 276.16
• IUPAC Name: (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine
• SMILES: N[C@@H]1CCN(C2=NCN(CCCC(F)(F)F)C=C2)C1
• InChI: InChI=1S/C12H19F3N4/c13-12(14,15)4-1-5-18-6-3-11(17-9-18)19-7-2-10(16)8-19/h3,6,10H,1-2,4-5,7-9,16H2/t10-/m1/s1
• InChIKey: SKTSQOHNNNEJPC-SNVBAGLBSA-N
• XLogP: 1.55
• TPSA: 44.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.31
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine?

The IUPAC name of (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine (CID 141256070) is (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine.

What is the SMILES notation for (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine?

The canonical SMILES for (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine is N[C@@H]1CCN(C2=NCN(CCCC(F)(F)F)C=C2)C1.

What is the InChIKey of (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine?

The InChIKey is SKTSQOHNNNEJPC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19F3N4/c13-12(14,15)4-1-5-18-6-3-11(17-9-18)19-7-2-10(16)8-19/h3,6,10H,1-2,4-5,7-9,16H2/t10-/m1/s1.

What are the key properties of (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine?

(3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 276.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[1-(4,4,4-trifluorobutyl)-2H-pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 141256070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141256070 — identifiers, structure, computed properties (public domain)

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