N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline

C14H16F3N3 — CID 64801085

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
SMILESCCC(C)n1ccc(CNc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C14H16F3N3/c1-3-9(2)20-5-4-11(19-20)8-18-13-7-10(15)6-12(16)14(13)17/h4-7,9,18H,3,8H2,1-2H3
InChIKeyCLHJILQIJAFUDP-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.88
Rot. Bonds5

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline (PubChem CID 64801085) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
PubChem CID64801085
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
SMILESCCC(C)n1ccc(CNc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C14H16F3N3/c1-3-9(2)20-5-4-11(19-20)8-18-13-7-10(15)6-12(16)14(13)17/h4-7,9,18H,3,8H2,1-2H3
InChIKeyCLHJILQIJAFUDP-UHFFFAOYSA-N
XLogP3.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64772172
2,3,5-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866486
2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
CID 64801409
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,4,6-trifluorophenyl)ethanol
CID 115806450
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
CID 81292942
5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline (CID 64801085) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline is CCC(C)n1ccc(CNc2cc(F)cc(F)c2F)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is CLHJILQIJAFUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-3-9(2)20-5-4-11(19-20)8-18-13-7-10(15)6-12(16)14(13)17/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 283.30 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 64801085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).