1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine

C8H11BrF3N3O — CID 82722264

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCc1nn(C)c(CNOCC(F)(F)F)c1Br
InChIInChI=1S/C8H11BrF3N3O/c1-5-7(9)6(15(2)14-5)3-13-16-4-8(10,11)12/h13H,3-4H2,1-2H3
InChIKeyIPPVQHQUSICRIY-UHFFFAOYSA-N
MW302.09 g/mol
LogP2.07
Rot. Bonds4

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82722264) has the molecular formula C8H11BrF3N3O and a molecular weight of 302.09 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82722264
Molecular FormulaC8H11BrF3N3O
Molecular Weight302.09 g/mol
Exact Mass301.00
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCc1nn(C)c(CNOCC(F)(F)F)c1Br
InChIInChI=1S/C8H11BrF3N3O/c1-5-7(9)6(15(2)14-5)3-13-16-4-8(10,11)12/h13H,3-4H2,1-2H3
InChIKeyIPPVQHQUSICRIY-UHFFFAOYSA-N
XLogP2.07
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.09
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-1-amine
CID 83015012
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol
CID 79954429
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole
CID 66225828
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
1-(1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82866199
1-(3-propylimidazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712244
4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
CID 83187571
(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
CID 79249368
4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole
CID 106705698
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
CID 106123739

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82722264) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine is Cc1nn(C)c(CNOCC(F)(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is IPPVQHQUSICRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3N3O/c1-5-7(9)6(15(2)14-5)3-13-16-4-8(10,11)12/h13H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 302.09 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82722264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).