1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole

C14H12BrF3N2 — CID 107086098

IUPAC1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole
SMILESFC(F)(F)c1cc(CBr)ccc1-n1ccc(C2CC2)n1
InChIInChI=1S/C14H12BrF3N2/c15-8-9-1-4-13(11(7-9)14(16,17)18)20-6-5-12(19-20)10-2-3-10/h1,4-7,10H,2-3,8H2
InChIKeyHFOWCBLFKMMEJP-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.66
Rot. Bonds3

About 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole (PubChem CID 107086098) has the molecular formula C14H12BrF3N2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole
PubChem CID107086098
Molecular FormulaC14H12BrF3N2
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole
SMILESFC(F)(F)c1cc(CBr)ccc1-n1ccc(C2CC2)n1
InChIInChI=1S/C14H12BrF3N2/c15-8-9-1-4-13(11(7-9)14(16,17)18)20-6-5-12(19-20)10-2-3-10/h1,4-7,10H,2-3,8H2
InChIKeyHFOWCBLFKMMEJP-UHFFFAOYSA-N
XLogP4.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole (CID 107086098) is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole is FC(F)(F)c1cc(CBr)ccc1-n1ccc(C2CC2)n1.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole?
The InChIKey is HFOWCBLFKMMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2/c15-8-9-1-4-13(11(7-9)14(16,17)18)20-6-5-12(19-20)10-2-3-10/h1,4-7,10H,2-3,8H2.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole?
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole has a molecular weight of 345.16 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-cyclopropylpyrazole is sourced from PubChem (CID 107086098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).