4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline

C13H13BrF3N3O — CID 103193205

IUPAC4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCc1cc(CNc2ccc(Br)cc2OC(F)(F)F)n(C)n1
InChIInChI=1S/C13H13BrF3N3O/c1-8-5-10(20(2)19-8)7-18-11-4-3-9(14)6-12(11)21-13(15,16)17/h3-6,18H,7H2,1-2H3
InChIKeyXPAFXCBZKBHUJF-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.00
Rot. Bonds4

About 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline

4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 103193205) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID103193205
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCc1cc(CNc2ccc(Br)cc2OC(F)(F)F)n(C)n1
InChIInChI=1S/C13H13BrF3N3O/c1-8-5-10(20(2)19-8)7-18-11-4-3-9(14)6-12(11)21-13(15,16)17/h3-6,18H,7H2,1-2H3
InChIKeyXPAFXCBZKBHUJF-UHFFFAOYSA-N
XLogP4.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103242797
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193084
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103192805
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
4-[(2,5-dimethylpyrazol-3-yl)methylamino]-3-methoxybenzonitrile
CID 104848599

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline (CID 103193205) is 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline is Cc1cc(CNc2ccc(Br)cc2OC(F)(F)F)n(C)n1.
What is the InChIKey of 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is XPAFXCBZKBHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-8-5-10(20(2)19-8)7-18-11-4-3-9(14)6-12(11)21-13(15,16)17/h3-6,18H,7H2,1-2H3.
What are the key properties of 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 364.17 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).