2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine

C9H12F3N3 — CID 104854561

IUPAC2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
SMILESCc1nccc(NC(C)CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3/c1-6(5-9(10,11)12)14-8-3-4-13-7(2)15-8/h3-4,6H,5H2,1-2H3,(H,13,14,15)
InChIKeyAXLTTZIQTZFSHL-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.54
Rot. Bonds3

About 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine

2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine (PubChem CID 104854561) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
PubChem CID104854561
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Name2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
SMILESCc1nccc(NC(C)CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3/c1-6(5-9(10,11)12)14-8-3-4-13-7(2)15-8/h3-4,6H,5H2,1-2H3,(H,13,14,15)
InChIKeyAXLTTZIQTZFSHL-UHFFFAOYSA-N
XLogP2.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine (CID 104854561) is 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine is Cc1nccc(NC(C)CC(F)(F)F)n1.
What is the InChIKey of 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine?
The InChIKey is AXLTTZIQTZFSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3/c1-6(5-9(10,11)12)14-8-3-4-13-7(2)15-8/h3-4,6H,5H2,1-2H3,(H,13,14,15).
What are the key properties of 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine?
2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine has a molecular weight of 219.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 104854561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).