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

C19H18BrF6NO3 — CID 59200929

IUPAC3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cncc(Br)c1
InChIInChI=1S/C19H18BrF6NO3/c1-3-4-12-7-13(5-6-16(12)30-15-8-14(20)9-27-10-15)17(18(21,22)23,19(24,25)26)29-11-28-2/h5-10H,3-4,11H2,1-2H3
InChIKeyYLNFYJBMZAYYLK-UHFFFAOYSA-N
MW502.25 g/mol
LogP6.53
Rot. Bonds8

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

3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine (PubChem CID 59200929) has the molecular formula C19H18BrF6NO3 and a molecular weight of 502.25 g/mol. Its IUPAC name is 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine.

Molecular Properties

Compound Name3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine
PubChem CID59200929
Molecular FormulaC19H18BrF6NO3
Molecular Weight502.25 g/mol
Exact Mass501.04
IUPAC Name3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cncc(Br)c1
InChIInChI=1S/C19H18BrF6NO3/c1-3-4-12-7-13(5-6-16(12)30-15-8-14(20)9-27-10-15)17(18(21,22)23,19(24,25)26)29-11-28-2/h5-10H,3-4,11H2,1-2H3
InChIKeyYLNFYJBMZAYYLK-UHFFFAOYSA-N
XLogP6.53
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.25
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine?
The IUPAC name of 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine (CID 59200929) is 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine.
What is the SMILES notation for 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine?
The canonical SMILES for 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine is CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine?
The InChIKey is YLNFYJBMZAYYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF6NO3/c1-3-4-12-7-13(5-6-16(12)30-15-8-14(20)9-27-10-15)17(18(21,22)23,19(24,25)26)29-11-28-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine?
3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine has a molecular weight of 502.25 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine is sourced from PubChem (CID 59200929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).