1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole

C11H6BrF5N2 — CID 106269524

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole
SMILESFc1ccc(Br)c(F)c1Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H6BrF5N2/c12-8-1-2-9(13)7(10(8)14)5-19-4-6(3-18-19)11(15,16)17/h1-4H,5H2
InChIKeyHELRCBXZFGLJGQ-UHFFFAOYSA-N
MW341.08 g/mol
LogP3.99
Rot. Bonds2

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole (PubChem CID 106269524) has the molecular formula C11H6BrF5N2 and a molecular weight of 341.08 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole
PubChem CID106269524
Molecular FormulaC11H6BrF5N2
Molecular Weight341.08 g/mol
Exact Mass339.96
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole
SMILESFc1ccc(Br)c(F)c1Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H6BrF5N2/c12-8-1-2-9(13)7(10(8)14)5-19-4-6(3-18-19)11(15,16)17/h1-4H,5H2
InChIKeyHELRCBXZFGLJGQ-UHFFFAOYSA-N
XLogP3.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 106272036
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine
CID 106270777
1-[(3-bromo-2,6-difluorophenyl)methyl]indazole
CID 114166471
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 106272931
2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 107117555
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 106264971
[2-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 114166751
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methylpyrazol-4-amine
CID 106263562
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 106264462
2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 106269647
2-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dimethylhydrazine
CID 106263667

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole (CID 106269524) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole is Fc1ccc(Br)c(F)c1Cn1cc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole?
The InChIKey is HELRCBXZFGLJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF5N2/c12-8-1-2-9(13)7(10(8)14)5-19-4-6(3-18-19)11(15,16)17/h1-4H,5H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole?
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole has a molecular weight of 341.08 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 106269524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).