N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline

C15H18F3N3 — CID 83092162

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline
SMILESCn1cc(CNc2ccc(F)c(F)c2F)c(C(C)(C)C)n1
InChIInChI=1S/C15H18F3N3/c1-15(2,3)14-9(8-21(4)20-14)7-19-11-6-5-10(16)12(17)13(11)18/h5-6,8,19H,7H2,1-4H3
InChIKeyGXGKQCAINVKSAE-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.75
Rot. Bonds3

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline (PubChem CID 83092162) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline
PubChem CID83092162
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline
SMILESCn1cc(CNc2ccc(F)c(F)c2F)c(C(C)(C)C)n1
InChIInChI=1S/C15H18F3N3/c1-15(2,3)14-9(8-21(4)20-14)7-19-11-6-5-10(16)12(17)13(11)18/h5-6,8,19H,7H2,1-4H3
InChIKeyGXGKQCAINVKSAE-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trifluoroaniline
CID 83090340
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline
CID 83092160
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)methanamine
CID 83083511
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 83074881
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-chloropyridin-3-amine
CID 83164197
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 83089718
2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
CID 103478063
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline
CID 83075774

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline (CID 83092162) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline is Cn1cc(CNc2ccc(F)c(F)c2F)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline?
The InChIKey is GXGKQCAINVKSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-15(2,3)14-9(8-21(4)20-14)7-19-11-6-5-10(16)12(17)13(11)18/h5-6,8,19H,7H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline has a molecular weight of 297.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 83092162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).