5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine

C16H12BrClF4INO2 — CID 154943236

IUPAC5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine
SMILESCOc1cc(I)c(OCC(Cc2ccc(Cl)c(F)c2Br)C(F)(F)F)cn1
InChIInChI=1S/C16H12BrClF4INO2/c1-25-13-5-11(23)12(6-24-13)26-7-9(16(20,21)22)4-8-2-3-10(18)15(19)14(8)17/h2-3,5-6,9H,4,7H2,1H3
InChIKeyYJUTYHGHIXAPGM-UHFFFAOYSA-N
MW568.53 g/mol
LogP6.05
Rot. Bonds6

About 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine

5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine (PubChem CID 154943236) has the molecular formula C16H12BrClF4INO2 and a molecular weight of 568.53 g/mol. Its IUPAC name is 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine.

Molecular Properties

Compound Name5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine
PubChem CID154943236
Molecular FormulaC16H12BrClF4INO2
Molecular Weight568.53 g/mol
Exact Mass566.87
IUPAC Name5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine
SMILESCOc1cc(I)c(OCC(Cc2ccc(Cl)c(F)c2Br)C(F)(F)F)cn1
InChIInChI=1S/C16H12BrClF4INO2/c1-25-13-5-11(23)12(6-24-13)26-7-9(16(20,21)22)4-8-2-3-10(18)15(19)14(8)17/h2-3,5-6,9H,4,7H2,1H3
InChIKeyYJUTYHGHIXAPGM-UHFFFAOYSA-N
XLogP6.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine?
The IUPAC name of 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine (CID 154943236) is 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine.
What is the SMILES notation for 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine?
The canonical SMILES for 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine is COc1cc(I)c(OCC(Cc2ccc(Cl)c(F)c2Br)C(F)(F)F)cn1.
What is the InChIKey of 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine?
The InChIKey is YJUTYHGHIXAPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF4INO2/c1-25-13-5-11(23)12(6-24-13)26-7-9(16(20,21)22)4-8-2-3-10(18)15(19)14(8)17/h2-3,5-6,9H,4,7H2,1H3.
What are the key properties of 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine?
5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine has a molecular weight of 568.53 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-3,3,3-trifluoropropoxy]-4-iodo-2-methoxypyridine is sourced from PubChem (CID 154943236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).