N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine

C8H12F3N3 — CID 119030397

IUPACN-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H12F3N3/c1-2-3-12-5-6-4-7(14-13-6)8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeySDEOYBYSKYDIFR-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.93
Rot. Bonds4

About N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine

N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine (PubChem CID 119030397) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
PubChem CID119030397
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC NameN-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H12F3N3/c1-2-3-12-5-6-4-7(14-13-6)8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeySDEOYBYSKYDIFR-UHFFFAOYSA-N
XLogP1.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine (CID 119030397) is N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine is CCCNCc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The InChIKey is SDEOYBYSKYDIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-2-3-12-5-6-4-7(14-13-6)8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine has a molecular weight of 207.20 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 119030397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).