1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol

C22H29F3N2O2 — CID 22913439

IUPAC1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol
SMILESCCCCCCCCCc1ccc(-c2ccc(OCC(O)C(F)(F)F)nn2)cc1
InChIInChI=1S/C22H29F3N2O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)19-14-15-21(27-26-19)29-16-20(28)22(23,24)25/h10-15,20,28H,2-9,16H2,1H3
InChIKeyWURHZVGQAXBADY-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.74
Rot. Bonds12

About 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol

1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol (PubChem CID 22913439) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol
PubChem CID22913439
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol
SMILESCCCCCCCCCc1ccc(-c2ccc(OCC(O)C(F)(F)F)nn2)cc1
InChIInChI=1S/C22H29F3N2O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)19-14-15-21(27-26-19)29-16-20(28)22(23,24)25/h10-15,20,28H,2-9,16H2,1H3
InChIKeyWURHZVGQAXBADY-UHFFFAOYSA-N
XLogP5.74
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol (CID 22913439) is 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol is CCCCCCCCCc1ccc(-c2ccc(OCC(O)C(F)(F)F)nn2)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol?
The InChIKey is WURHZVGQAXBADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)19-14-15-21(27-26-19)29-16-20(28)22(23,24)25/h10-15,20,28H,2-9,16H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol?
1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol has a molecular weight of 410.48 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-ol is sourced from PubChem (CID 22913439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).