1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine

C13H13BrF3N3 — CID 103134947

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccn(C)n1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13BrF3N3/c1-18-12(11-5-6-20(2)19-11)9-7-8(13(15,16)17)3-4-10(9)14/h3-7,12,18H,1-2H3
InChIKeyVGGHIBKCHDERKD-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.51
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine (PubChem CID 103134947) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
PubChem CID103134947
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccn(C)n1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13BrF3N3/c1-18-12(11-5-6-20(2)19-11)9-7-8(13(15,16)17)3-4-10(9)14/h3-7,12,18H,1-2H3
InChIKeyVGGHIBKCHDERKD-UHFFFAOYSA-N
XLogP3.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[[2-bromo-5-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]hydrazine
CID 103140789
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 115828715
N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103134953
1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(5-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 102763792
1-(2-chlorophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200322
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200840
N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135736
1-(2,5-dimethylphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200164
1-(1,3-dimethylpyrazol-4-yl)-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102804693
1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 114030303
1-(3-fluoro-4-pyridinyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 104738299
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine (CID 103134947) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine is CNC(c1ccn(C)n1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is VGGHIBKCHDERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-18-12(11-5-6-20(2)19-11)9-7-8(13(15,16)17)3-4-10(9)14/h3-7,12,18H,1-2H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 348.17 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 103134947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).