1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole

C13H18BrF3N2 — CID 65010299

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cnn(CC2(CBr)CCCCCC2)c1
InChIInChI=1S/C13H18BrF3N2/c14-9-12(5-3-1-2-4-6-12)10-19-8-11(7-18-19)13(15,16)17/h7-8H,1-6,9-10H2
InChIKeyDJAAHFPCJLUFIH-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.64
Rot. Bonds3

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole

1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole (PubChem CID 65010299) has the molecular formula C13H18BrF3N2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole
PubChem CID65010299
Molecular FormulaC13H18BrF3N2
Molecular Weight339.20 g/mol
Exact Mass338.06
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cnn(CC2(CBr)CCCCCC2)c1
InChIInChI=1S/C13H18BrF3N2/c14-9-12(5-3-1-2-4-6-12)10-19-8-11(7-18-19)13(15,16)17/h7-8H,1-6,9-10H2
InChIKeyDJAAHFPCJLUFIH-UHFFFAOYSA-N
XLogP4.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.64
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-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole (CID 65010299) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole is FC(F)(F)c1cnn(CC2(CBr)CCCCCC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole?
The InChIKey is DJAAHFPCJLUFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2/c14-9-12(5-3-1-2-4-6-12)10-19-8-11(7-18-19)13(15,16)17/h7-8H,1-6,9-10H2.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole?
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole has a molecular weight of 339.20 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 65010299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).