3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole

C18H18BrFN2O2 — CID 164596073

IUPAC3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cnc(C2CC(Br)=NO2)cc1Oc1cccc(C(C)(C)F)c1
InChIInChI=1S/C18H18BrFN2O2/c1-11-10-21-14(16-9-17(19)22-24-16)8-15(11)23-13-6-4-5-12(7-13)18(2,3)20/h4-8,10,16H,9H2,1-3H3
InChIKeyVZAMKBRZCIVWCE-UHFFFAOYSA-N
MW393.26 g/mol
LogP5.56
Rot. Bonds4

About 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole

3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole (PubChem CID 164596073) has the molecular formula C18H18BrFN2O2 and a molecular weight of 393.26 g/mol. Its IUPAC name is 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole
PubChem CID164596073
Molecular FormulaC18H18BrFN2O2
Molecular Weight393.26 g/mol
Exact Mass392.05
IUPAC Name3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cnc(C2CC(Br)=NO2)cc1Oc1cccc(C(C)(C)F)c1
InChIInChI=1S/C18H18BrFN2O2/c1-11-10-21-14(16-9-17(19)22-24-16)8-15(11)23-13-6-4-5-12(7-13)18(2,3)20/h4-8,10,16H,9H2,1-3H3
InChIKeyVZAMKBRZCIVWCE-UHFFFAOYSA-N
XLogP5.56
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.26
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole (CID 164596073) is 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole is Cc1cnc(C2CC(Br)=NO2)cc1Oc1cccc(C(C)(C)F)c1.
What is the InChIKey of 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is VZAMKBRZCIVWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O2/c1-11-10-21-14(16-9-17(19)22-24-16)8-15(11)23-13-6-4-5-12(7-13)18(2,3)20/h4-8,10,16H,9H2,1-3H3.
What are the key properties of 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 393.26 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 164596073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).