1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine

C9H14F3N3 — CID 103030233

IUPAC1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCNC(CCc1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-13-8(9(10,11)12)4-3-7-5-14-15(2)6-7/h5-6,8,13H,3-4H2,1-2H3
InChIKeyFPUCUMBMACVWAM-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.50
Rot. Bonds4

About 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine

1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine (PubChem CID 103030233) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
PubChem CID103030233
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCNC(CCc1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-13-8(9(10,11)12)4-3-7-5-14-15(2)6-7/h5-6,8,13H,3-4H2,1-2H3
InChIKeyFPUCUMBMACVWAM-UHFFFAOYSA-N
XLogP1.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine (CID 103030233) is 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine is CNC(CCc1cnn(C)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The InChIKey is FPUCUMBMACVWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-13-8(9(10,11)12)4-3-7-5-14-15(2)6-7/h5-6,8,13H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine has a molecular weight of 221.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 103030233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).