3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine

C10H11F3IN3 — CID 122692063

IUPAC3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine
SMILESCC1CN(c2ccc(C(F)(F)F)nn2)CC1I
InChIInChI=1S/C10H11F3IN3/c1-6-4-17(5-7(6)14)9-3-2-8(15-16-9)10(11,12)13/h2-3,6-7H,4-5H2,1H3
InChIKeyNAFICASLCBPWDW-UHFFFAOYSA-N
MW357.12 g/mol
LogP2.76
Rot. Bonds1

About 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine

3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine (PubChem CID 122692063) has the molecular formula C10H11F3IN3 and a molecular weight of 357.12 g/mol. Its IUPAC name is 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine
PubChem CID122692063
Molecular FormulaC10H11F3IN3
Molecular Weight357.12 g/mol
Exact Mass356.99
IUPAC Name3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine
SMILESCC1CN(c2ccc(C(F)(F)F)nn2)CC1I
InChIInChI=1S/C10H11F3IN3/c1-6-4-17(5-7(6)14)9-3-2-8(15-16-9)10(11,12)13/h2-3,6-7H,4-5H2,1H3
InChIKeyNAFICASLCBPWDW-UHFFFAOYSA-N
XLogP2.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine (CID 122692063) is 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine is CC1CN(c2ccc(C(F)(F)F)nn2)CC1I.
What is the InChIKey of 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine?
The InChIKey is NAFICASLCBPWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3IN3/c1-6-4-17(5-7(6)14)9-3-2-8(15-16-9)10(11,12)13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine?
3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine has a molecular weight of 357.12 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 122692063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).