3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride

C11H19ClF3N3 — CID 126964213

IUPAC3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride
SMILESCC(C)CCNCc1ccn(CC(F)(F)F)n1.Cl
InChIInChI=1S/C11H18F3N3.ClH/c1-9(2)3-5-15-7-10-4-6-17(16-10)8-11(12,13)14;/h4,6,9,15H,3,5,7-8H2,1-2H3;1H
InChIKeyDVFYNMIGDBJJIP-UHFFFAOYSA-N
MW285.74 g/mol
LogP3.00
Rot. Bonds6

About 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride

3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride (PubChem CID 126964213) has the molecular formula C11H19ClF3N3 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride
PubChem CID126964213
Molecular FormulaC11H19ClF3N3
Molecular Weight285.74 g/mol
Exact Mass285.12
IUPAC Name3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride
SMILESCC(C)CCNCc1ccn(CC(F)(F)F)n1.Cl
InChIInChI=1S/C11H18F3N3.ClH/c1-9(2)3-5-15-7-10-4-6-17(16-10)8-11(12,13)14;/h4,6,9,15H,3,5,7-8H2,1-2H3;1H
InChIKeyDVFYNMIGDBJJIP-UHFFFAOYSA-N
XLogP3.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride (CID 126964213) is 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride is CC(C)CCNCc1ccn(CC(F)(F)F)n1.Cl.
What is the InChIKey of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride?
The InChIKey is DVFYNMIGDBJJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3.ClH/c1-9(2)3-5-15-7-10-4-6-17(16-10)8-11(12,13)14;/h4,6,9,15H,3,5,7-8H2,1-2H3;1H.
What are the key properties of 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride?
3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride has a molecular weight of 285.74 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 126964213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).