1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole

C11H7BrClF3N2 — CID 107085833

IUPAC1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole
SMILESFC(F)(F)c1cc(-n2cc(Cl)cn2)ccc1CBr
InChIInChI=1S/C11H7BrClF3N2/c12-4-7-1-2-9(3-10(7)11(14,15)16)18-6-8(13)5-17-18/h1-3,5-6H,4H2
InChIKeyUMZVCNYQBBYNEV-UHFFFAOYSA-N
MW339.54 g/mol
LogP4.44
Rot. Bonds2

About 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole

1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole (PubChem CID 107085833) has the molecular formula C11H7BrClF3N2 and a molecular weight of 339.54 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole
PubChem CID107085833
Molecular FormulaC11H7BrClF3N2
Molecular Weight339.54 g/mol
Exact Mass337.94
IUPAC Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole
SMILESFC(F)(F)c1cc(-n2cc(Cl)cn2)ccc1CBr
InChIInChI=1S/C11H7BrClF3N2/c12-4-7-1-2-9(3-10(7)11(14,15)16)18-6-8(13)5-17-18/h1-3,5-6H,4H2
InChIKeyUMZVCNYQBBYNEV-UHFFFAOYSA-N
XLogP4.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 64782151
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
4-chloro-1-(3,5-dichlorophenyl)pyrazole
CID 117063020
[2-(4-chloropyrazol-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79869668
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine
CID 107085565
1-(3-chlorophenyl)-4-(trifluoromethyl)pyrazole
CID 84803212
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-propylimidazole
CID 107086151
4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 1479198
2-bromo-4-(4-chloropyrazol-1-yl)benzoic acid
CID 107282391
1-(4-ethyl-3-fluorophenyl)-4-(trifluoromethyl)pyrazole
CID 130252820

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole?
The IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole (CID 107085833) is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole.
What is the SMILES notation for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole?
The canonical SMILES for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole is FC(F)(F)c1cc(-n2cc(Cl)cn2)ccc1CBr.
What is the InChIKey of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole?
The InChIKey is UMZVCNYQBBYNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClF3N2/c12-4-7-1-2-9(3-10(7)11(14,15)16)18-6-8(13)5-17-18/h1-3,5-6H,4H2.
What are the key properties of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole?
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole has a molecular weight of 339.54 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole is sourced from PubChem (CID 107085833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).