N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride

C13H24ClF2N3 — CID 126967924

IUPACN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cnn(CC(F)F)c1.Cl
InChIInChI=1S/C13H23F2N3.ClH/c1-2-3-4-5-6-7-16-8-12-9-17-18(10-12)11-13(14)15;/h9-10,13,16H,2-8,11H2,1H3;1H
InChIKeyTYFIIUGMESJIPG-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.63
Rot. Bonds10

About N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride

N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride (PubChem CID 126967924) has the molecular formula C13H24ClF2N3 and a molecular weight of 295.80 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride
PubChem CID126967924
Molecular FormulaC13H24ClF2N3
Molecular Weight295.80 g/mol
Exact Mass295.16
IUPAC NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cnn(CC(F)F)c1.Cl
InChIInChI=1S/C13H23F2N3.ClH/c1-2-3-4-5-6-7-16-8-12-9-17-18(10-12)11-13(14)15;/h9-10,13,16H,2-8,11H2,1H3;1H
InChIKeyTYFIIUGMESJIPG-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.63
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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Related Compounds

N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 122166252
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[1-(2-methylpropyl)pyrazol-4-yl]methanamine
CID 122167670
N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride
CID 126967235
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride
CID 126964946
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(1-propylpyrazol-3-yl)methanamine
CID 122167663
N-[[1-(2-methylpentyl)pyrazol-4-yl]methyl]propan-1-amine
CID 62731753
3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride
CID 126966892
N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
CID 126967036
N',N'-diethyl-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propane-1,3-diamine
CID 122166208
3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 122166200
3-methoxy-N-[(1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126966218
5-[(1-propylpyrazol-4-yl)methylamino]pentanamide
CID 114161780

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride (CID 126967924) is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1cnn(CC(F)F)c1.Cl.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride?
The InChIKey is TYFIIUGMESJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3.ClH/c1-2-3-4-5-6-7-16-8-12-9-17-18(10-12)11-13(14)15;/h9-10,13,16H,2-8,11H2,1H3;1H.
What are the key properties of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride?
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride has a molecular weight of 295.80 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 126967924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).