1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine

C13H13BrF3N3 — CID 63962023

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccc(Br)cc1C(F)(F)F)c1ccnn1C
InChIInChI=1S/C13H13BrF3N3/c1-18-12(11-5-6-19-20(11)2)9-4-3-8(14)7-10(9)13(15,16)17/h3-7,12,18H,1-2H3
InChIKeyIIGPRYMPQHTMMB-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.51
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine

1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (PubChem CID 63962023) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
PubChem CID63962023
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccc(Br)cc1C(F)(F)F)c1ccnn1C
InChIInChI=1S/C13H13BrF3N3/c1-18-12(11-5-6-19-20(11)2)9-4-3-8(14)7-10(9)13(15,16)17/h3-7,12,18H,1-2H3
InChIKeyIIGPRYMPQHTMMB-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

1-(2,5-dibromophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858881
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylimidazol-2-yl)methanamine
CID 63976228
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 62688971
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 107291694
1-(4-chloro-2-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 63961194
1-(2,4-dimethylphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858423
1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 63962440
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858560
1-(2-bromo-3-methylphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 107984986
1-[4-bromo-2-(trifluoromethyl)phenyl]-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 62688972
1-(4-bromo-2-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]methanamine
CID 102708596
(2,4-dibromophenyl)-(2-methylpyrazol-3-yl)methanamine
CID 107945853

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (CID 63962023) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine is CNC(c1ccc(Br)cc1C(F)(F)F)c1ccnn1C.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The InChIKey is IIGPRYMPQHTMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-18-12(11-5-6-19-20(11)2)9-4-3-8(14)7-10(9)13(15,16)17/h3-7,12,18H,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-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-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 63962023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).