1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine

C12H20F3N3 — CID 64777821

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine
SMILESCCC(C)n1ccc(CC(CC(F)(F)F)NC)n1
InChIInChI=1S/C12H20F3N3/c1-4-9(2)18-6-5-10(17-18)7-11(16-3)8-12(13,14)15/h5-6,9,11,16H,4,7-8H2,1-3H3
InChIKeyJYONWBAKXTWTEX-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.94
Rot. Bonds6

About 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine

1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine (PubChem CID 64777821) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine
PubChem CID64777821
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine
SMILESCCC(C)n1ccc(CC(CC(F)(F)F)NC)n1
InChIInChI=1S/C12H20F3N3/c1-4-9(2)18-6-5-10(17-18)7-11(16-3)8-12(13,14)15/h5-6,9,11,16H,4,7-8H2,1-3H3
InChIKeyJYONWBAKXTWTEX-UHFFFAOYSA-N
XLogP2.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine (CID 64777821) is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine is CCC(C)n1ccc(CC(CC(F)(F)F)NC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine?
The InChIKey is JYONWBAKXTWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-4-9(2)18-6-5-10(17-18)7-11(16-3)8-12(13,14)15/h5-6,9,11,16H,4,7-8H2,1-3H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine?
1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine has a molecular weight of 263.31 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine is sourced from PubChem (CID 64777821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).