5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile

C21H20F6N2O3 — CID 141255271

IUPAC5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1OCc1ccc(C#N)nc1
InChIInChI=1S/C21H20F6N2O3/c1-3-4-15-9-16(19(20(22,23)24,21(25,26)27)32-13-30-2)6-8-18(15)31-12-14-5-7-17(10-28)29-11-14/h5-9,11H,3-4,12-13H2,1-2H3
InChIKeyXPBMZSRAVMLSGV-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.43
Rot. Bonds9

About 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile

5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 141255271) has the molecular formula C21H20F6N2O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID141255271
Molecular FormulaC21H20F6N2O3
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC Name5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1OCc1ccc(C#N)nc1
InChIInChI=1S/C21H20F6N2O3/c1-3-4-15-9-16(19(20(22,23)24,21(25,26)27)32-13-30-2)6-8-18(15)31-12-14-5-7-17(10-28)29-11-14/h5-9,11H,3-4,12-13H2,1-2H3
InChIKeyXPBMZSRAVMLSGV-UHFFFAOYSA-N
XLogP5.43
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile (CID 141255271) is 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile is CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1OCc1ccc(C#N)nc1.
What is the InChIKey of 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is XPBMZSRAVMLSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3/c1-3-4-15-9-16(19(20(22,23)24,21(25,26)27)32-13-30-2)6-8-18(15)31-12-14-5-7-17(10-28)29-11-14/h5-9,11H,3-4,12-13H2,1-2H3.
What are the key properties of 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile?
5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 462.39 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 141255271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).