4-bromo-1-(4,4,4-trifluorobutyl)pyrazole

C7H8BrF3N2 — CID 115517822

IUPAC4-bromo-1-(4,4,4-trifluorobutyl)pyrazole
SMILESFC(F)(F)CCCn1cc(Br)cn1
InChIInChI=1S/C7H8BrF3N2/c8-6-4-12-13(5-6)3-1-2-7(9,10)11/h4-5H,1-3H2
InChIKeyZMNHAJOKXXRLKB-UHFFFAOYSA-N
MW257.05 g/mol
LogP2.99
Rot. Bonds3

About 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole

4-bromo-1-(4,4,4-trifluorobutyl)pyrazole (PubChem CID 115517822) has the molecular formula C7H8BrF3N2 and a molecular weight of 257.05 g/mol. Its IUPAC name is 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(4,4,4-trifluorobutyl)pyrazole
PubChem CID115517822
Molecular FormulaC7H8BrF3N2
Molecular Weight257.05 g/mol
Exact Mass255.98
IUPAC Name4-bromo-1-(4,4,4-trifluorobutyl)pyrazole
SMILESFC(F)(F)CCCn1cc(Br)cn1
InChIInChI=1S/C7H8BrF3N2/c8-6-4-12-13(5-6)3-1-2-7(9,10)11/h4-5H,1-3H2
InChIKeyZMNHAJOKXXRLKB-UHFFFAOYSA-N
XLogP2.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole?
The IUPAC name of 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole (CID 115517822) is 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole?
The canonical SMILES for 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole is FC(F)(F)CCCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole?
The InChIKey is ZMNHAJOKXXRLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N2/c8-6-4-12-13(5-6)3-1-2-7(9,10)11/h4-5H,1-3H2.
What are the key properties of 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole?
4-bromo-1-(4,4,4-trifluorobutyl)pyrazole has a molecular weight of 257.05 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4,4,4-trifluorobutyl)pyrazole is sourced from PubChem (CID 115517822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).