2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine

C18H19ClFNO2 — CID 54291502

IUPAC2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine
SMILESCC(C)(C=C(F)Cl)COCc1cccc(Oc2ccccc2)n1
InChIInChI=1S/C18H19ClFNO2/c1-18(2,11-16(19)20)13-22-12-14-7-6-10-17(21-14)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyRXUZBBZGSICCCJ-UHFFFAOYSA-N
MW335.81 g/mol
LogP5.47
Rot. Bonds7

About 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine

2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine (PubChem CID 54291502) has the molecular formula C18H19ClFNO2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine.

Molecular Properties

Compound Name2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine
PubChem CID54291502
Molecular FormulaC18H19ClFNO2
Molecular Weight335.81 g/mol
Exact Mass335.11
IUPAC Name2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine
SMILESCC(C)(C=C(F)Cl)COCc1cccc(Oc2ccccc2)n1
InChIInChI=1S/C18H19ClFNO2/c1-18(2,11-16(19)20)13-22-12-14-7-6-10-17(21-14)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyRXUZBBZGSICCCJ-UHFFFAOYSA-N
XLogP5.47
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
The IUPAC name of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine (CID 54291502) is 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine.
What is the SMILES notation for 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
The canonical SMILES for 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine is CC(C)(C=C(F)Cl)COCc1cccc(Oc2ccccc2)n1.
What is the InChIKey of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
The InChIKey is RXUZBBZGSICCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2/c1-18(2,11-16(19)20)13-22-12-14-7-6-10-17(21-14)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine has a molecular weight of 335.81 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine is sourced from PubChem (CID 54291502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).