1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole

C6H5BrClF3N2 — CID 64759722

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole
SMILESFC(F)(F)C(Br)Cn1cc(Cl)cn1
InChIInChI=1S/C6H5BrClF3N2/c7-5(6(9,10)11)3-13-2-4(8)1-12-13/h1-2,5H,3H2
InChIKeyJOAQYIJHLMGGCC-UHFFFAOYSA-N
MW277.47 g/mol
LogP2.86
Rot. Bonds2

About 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole

1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole (PubChem CID 64759722) has the molecular formula C6H5BrClF3N2 and a molecular weight of 277.47 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole
PubChem CID64759722
Molecular FormulaC6H5BrClF3N2
Molecular Weight277.47 g/mol
Exact Mass275.93
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole
SMILESFC(F)(F)C(Br)Cn1cc(Cl)cn1
InChIInChI=1S/C6H5BrClF3N2/c7-5(6(9,10)11)3-13-2-4(8)1-12-13/h1-2,5H,3H2
InChIKeyJOAQYIJHLMGGCC-UHFFFAOYSA-N
XLogP2.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 52.86
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

2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370862
(2S)-3-(4-chloropyrazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 129480738
1-(2-bromophenyl)-2-(4-chloropyrazol-1-yl)ethanol
CID 84590338
2-(4-chloropyrazol-1-yl)ethylazanium
CID 7019314
2-(4-chloropyrazol-1-yl)ethanol
CID 7172186
(1R)-1-(3-bromophenyl)-2-(4-chloropyrazol-1-yl)ethanol
CID 97327175
5-chloro-4-[(4-chloropyrazol-1-yl)methyl]thiadiazole
CID 61034993
3-(4-chloropyrazol-1-yl)-2-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide
CID 19570577
5-bromo-2-[(4-chloropyrazol-1-yl)methyl]pyridine
CID 104809162
5-bromo-2-[(4-chloropyrazol-1-yl)methyl]-1,3-thiazole
CID 130615886
2-chloro-5-[(4-chloropyrazol-1-yl)methyl]-1,3-thiazole
CID 79765764
1-(4-chloropyrazol-1-yl)butan-2-one
CID 62040600

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole (CID 64759722) is 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole is FC(F)(F)C(Br)Cn1cc(Cl)cn1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole?
The InChIKey is JOAQYIJHLMGGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrClF3N2/c7-5(6(9,10)11)3-13-2-4(8)1-12-13/h1-2,5H,3H2.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole?
1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole has a molecular weight of 277.47 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloropyrazole is sourced from PubChem (CID 64759722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).