6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

C16H13BrF3NO3 — CID 135360778

IUPAC6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(Br)c2C)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C16H13BrF3NO3/c1-9-10(4-3-5-13(9)17)8-24-15-12(16(18,19)20)6-11(7-22)14(21-15)23-2/h3-7H,8H2,1-2H3
InChIKeyYYFVQAXASNTMRL-UHFFFAOYSA-N
MW404.18 g/mol
LogP4.57
Rot. Bonds5

About 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 135360778) has the molecular formula C16H13BrF3NO3 and a molecular weight of 404.18 g/mol. Its IUPAC name is 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID135360778
Molecular FormulaC16H13BrF3NO3
Molecular Weight404.18 g/mol
Exact Mass403.00
IUPAC Name6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(Br)c2C)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C16H13BrF3NO3/c1-9-10(4-3-5-13(9)17)8-24-15-12(16(18,19)20)6-11(7-22)14(21-15)23-2/h3-7H,8H2,1-2H3
InChIKeyYYFVQAXASNTMRL-UHFFFAOYSA-N
XLogP4.57
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 135360778) is 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is COc1nc(OCc2cccc(Br)c2C)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is YYFVQAXASNTMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO3/c1-9-10(4-3-5-13(9)17)8-24-15-12(16(18,19)20)6-11(7-22)14(21-15)23-2/h3-7H,8H2,1-2H3.
What are the key properties of 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 404.18 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 135360778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).