3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole

C10H13Cl3N2 — CID 11032853

IUPAC3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole
SMILESClC(Cl)(Cl)c1n[nH]c2c1CCCCCC2
InChIInChI=1S/C10H13Cl3N2/c11-10(12,13)9-7-5-3-1-2-4-6-8(7)14-15-9/h1-6H2,(H,14,15)
InChIKeySWQFZWPYARFZNJ-UHFFFAOYSA-N
MW267.59 g/mol
LogP3.90
Rot. Bonds

About 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole

3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole (PubChem CID 11032853) has the molecular formula C10H13Cl3N2 and a molecular weight of 267.59 g/mol. Its IUPAC name is 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole.

Molecular Properties

Compound Name3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole
PubChem CID11032853
Molecular FormulaC10H13Cl3N2
Molecular Weight267.59 g/mol
Exact Mass266.01
IUPAC Name3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole
SMILESClC(Cl)(Cl)c1n[nH]c2c1CCCCCC2
InChIInChI=1S/C10H13Cl3N2/c11-10(12,13)9-7-5-3-1-2-4-6-8(7)14-15-9/h1-6H2,(H,14,15)
InChIKeySWQFZWPYARFZNJ-UHFFFAOYSA-N
XLogP3.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole?
The IUPAC name of 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole (CID 11032853) is 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole.
What is the SMILES notation for 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole?
The canonical SMILES for 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole is ClC(Cl)(Cl)c1n[nH]c2c1CCCCCC2.
What is the InChIKey of 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole?
The InChIKey is SWQFZWPYARFZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3N2/c11-10(12,13)9-7-5-3-1-2-4-6-8(7)14-15-9/h1-6H2,(H,14,15).
What are the key properties of 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole?
3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole has a molecular weight of 267.59 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloromethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole is sourced from PubChem (CID 11032853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).