3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine

C11H11Cl2FN2 — CID 87417031

IUPAC3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine
SMILESFCC1=CCC(c2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C11H11Cl2FN2/c12-10-5-9(11(13)16-15-10)8-3-1-7(6-14)2-4-8/h1,5,8H,2-4,6H2
InChIKeyPQEFQNGVNQJTBI-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.95
Rot. Bonds2

About 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine

3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine (PubChem CID 87417031) has the molecular formula C11H11Cl2FN2 and a molecular weight of 261.13 g/mol. Its IUPAC name is 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine.

Molecular Properties

Compound Name3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine
PubChem CID87417031
Molecular FormulaC11H11Cl2FN2
Molecular Weight261.13 g/mol
Exact Mass260.03
IUPAC Name3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine
SMILESFCC1=CCC(c2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C11H11Cl2FN2/c12-10-5-9(11(13)16-15-10)8-3-1-7(6-14)2-4-8/h1,5,8H,2-4,6H2
InChIKeyPQEFQNGVNQJTBI-UHFFFAOYSA-N
XLogP3.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine?
The IUPAC name of 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine (CID 87417031) is 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine.
What is the SMILES notation for 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine?
The canonical SMILES for 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine is FCC1=CCC(c2cc(Cl)nnc2Cl)CC1.
What is the InChIKey of 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine?
The InChIKey is PQEFQNGVNQJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FN2/c12-10-5-9(11(13)16-15-10)8-3-1-7(6-14)2-4-8/h1,5,8H,2-4,6H2.
What are the key properties of 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine?
3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine has a molecular weight of 261.13 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-[4-(fluoromethyl)cyclohex-3-en-1-yl]pyridazine is sourced from PubChem (CID 87417031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).