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

C11H18F3N3 — CID 62126818

IUPAC4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(Cc1cnn(C)c1)CC(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-3-4-15-10(6-11(12,13)14)5-9-7-16-17(2)8-9/h7-8,10,15H,3-6H2,1-2H3
InChIKeyZMVGNVXERJZUOO-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.28
Rot. Bonds6

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

4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine (PubChem CID 62126818) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
PubChem CID62126818
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(Cc1cnn(C)c1)CC(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-3-4-15-10(6-11(12,13)14)5-9-7-16-17(2)8-9/h7-8,10,15H,3-6H2,1-2H3
InChIKeyZMVGNVXERJZUOO-UHFFFAOYSA-N
XLogP2.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-1-(1-methylpyrazol-4-yl)-N-propylhexan-2-amine
CID 114211898
1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 62128223
1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 65141127
1-(1-methoxycyclobutyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 103559122
3-methyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 62127298
1,1-diethoxy-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 79495508
1-(3,5-dimethylphenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 61392639
4,4,4-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]butan-2-amine
CID 115710852
N-[1-cyclohexyl-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 62126447
3-ethoxy-3-methyl-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 116727085
4-(1-methylpyrazol-4-yl)-N-propyl-1-pyridin-4-ylbutan-2-amine
CID 103009812
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 115821197

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine (CID 62126818) is 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine is CCCNC(Cc1cnn(C)c1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine?
The InChIKey is ZMVGNVXERJZUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-3-4-15-10(6-11(12,13)14)5-9-7-16-17(2)8-9/h7-8,10,15H,3-6H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine?
4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine has a molecular weight of 249.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 62126818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).