2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine

C13H14F3N3 — CID 104694562

IUPAC2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCn1nccc1CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-19-10(3-5-18-19)2-4-17-8-9-6-12(15)13(16)7-11(9)14/h3,5-7,17H,2,4,8H2,1H3
InChIKeyCAAPJICZTYJJKX-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.17
Rot. Bonds5

About 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine

2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 104694562) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID104694562
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCn1nccc1CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-19-10(3-5-18-19)2-4-17-8-9-6-12(15)13(16)7-11(9)14/h3,5-7,17H,2,4,8H2,1H3
InChIKeyCAAPJICZTYJJKX-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(2-fluoro-5-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694469
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103004862
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
CID 107904936
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694434
5-methoxy-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694486
N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005720
2-(2-methylpyrazol-3-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
CID 103001687
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005201

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine (CID 104694562) is 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine is Cn1nccc1CCNCc1cc(F)c(F)cc1F.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is CAAPJICZTYJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-19-10(3-5-18-19)2-4-17-8-9-6-12(15)13(16)7-11(9)14/h3,5-7,17H,2,4,8H2,1H3.
What are the key properties of 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine?
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 269.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 104694562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).