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

C10H17ClF3N3 — CID 126964946

IUPACN-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cnn(CC(F)(F)F)c1.Cl
InChIInChI=1S/C10H16F3N3.ClH/c1-2-3-4-14-5-9-6-15-16(7-9)8-10(11,12)13;/h6-7,14H,2-5,8H2,1H3;1H
InChIKeyHPLMJZPWKNWOEK-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.76
Rot. Bonds6

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

N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride (PubChem CID 126964946) has the molecular formula C10H17ClF3N3 and a molecular weight of 271.71 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride
PubChem CID126964946
Molecular FormulaC10H17ClF3N3
Molecular Weight271.71 g/mol
Exact Mass271.11
IUPAC NameN-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cnn(CC(F)(F)F)c1.Cl
InChIInChI=1S/C10H16F3N3.ClH/c1-2-3-4-14-5-9-6-15-16(7-9)8-10(11,12)13;/h6-7,14H,2-5,8H2,1H3;1H
InChIKeyHPLMJZPWKNWOEK-UHFFFAOYSA-N
XLogP2.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.76
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',N'-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propane-1,3-diamine;dihydrochloride
CID 126965096
N-[[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 64567805
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride
CID 126967924
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 62731582
2-(3-methoxyphenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]ethanamine;hydrochloride
CID 126965303
N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
CID 126967036
3-methoxy-N-[(1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126966218
3-methyl-1-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride
CID 126964358
N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 95930021
3-methyl-1-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-4-amine
CID 122167868
1,4-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-5-amine;hydrochloride
CID 126964008
N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037268

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride (CID 126964946) is N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride is CCCCNCc1cnn(CC(F)(F)F)c1.Cl.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride?
The InChIKey is HPLMJZPWKNWOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3.ClH/c1-2-3-4-14-5-9-6-15-16(7-9)8-10(11,12)13;/h6-7,14H,2-5,8H2,1H3;1H.
What are the key properties of N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride?
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride has a molecular weight of 271.71 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 126964946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).