N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline

C13H14F3N3 — CID 112688168

IUPACN-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCCCn1cccn1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)11-5-1-2-6-12(11)17-7-3-9-19-10-4-8-18-19/h1-2,4-6,8,10,17H,3,7,9H2
InChIKeyPHEOFHXBQSKLJD-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.40
Rot. Bonds5

About N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline

N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline (PubChem CID 112688168) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline
PubChem CID112688168
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCCCn1cccn1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)11-5-1-2-6-12(11)17-7-3-9-19-10-4-8-18-19/h1-2,4-6,8,10,17H,3,7,9H2
InChIKeyPHEOFHXBQSKLJD-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.40
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 N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
The IUPAC name of N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline (CID 112688168) is N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1NCCCn1cccn1.
What is the InChIKey of N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
The InChIKey is PHEOFHXBQSKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)11-5-1-2-6-12(11)17-7-3-9-19-10-4-8-18-19/h1-2,4-6,8,10,17H,3,7,9H2.
What are the key properties of N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline?
N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline has a molecular weight of 269.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 112688168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).