5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one

C14H8BrF6NO2 — CID 163274001

IUPAC5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one
SMILESCn1cc(Oc2c(C(F)(F)F)cccc2C(F)(F)F)c(Br)cc1=O
InChIInChI=1S/C14H8BrF6NO2/c1-22-6-10(9(15)5-11(22)23)24-12-7(13(16,17)18)3-2-4-8(12)14(19,20)21/h2-6H,1H3
InChIKeyBNJCICWWYNFAII-UHFFFAOYSA-N
MW416.12 g/mol
LogP4.98
Rot. Bonds2

About 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one

5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one (PubChem CID 163274001) has the molecular formula C14H8BrF6NO2 and a molecular weight of 416.12 g/mol. Its IUPAC name is 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one
PubChem CID163274001
Molecular FormulaC14H8BrF6NO2
Molecular Weight416.12 g/mol
Exact Mass414.96
IUPAC Name5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one
SMILESCn1cc(Oc2c(C(F)(F)F)cccc2C(F)(F)F)c(Br)cc1=O
InChIInChI=1S/C14H8BrF6NO2/c1-22-6-10(9(15)5-11(22)23)24-12-7(13(16,17)18)3-2-4-8(12)14(19,20)21/h2-6H,1H3
InChIKeyBNJCICWWYNFAII-UHFFFAOYSA-N
XLogP4.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.12
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one?
The IUPAC name of 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one (CID 163274001) is 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one?
The canonical SMILES for 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one is Cn1cc(Oc2c(C(F)(F)F)cccc2C(F)(F)F)c(Br)cc1=O.
What is the InChIKey of 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one?
The InChIKey is BNJCICWWYNFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF6NO2/c1-22-6-10(9(15)5-11(22)23)24-12-7(13(16,17)18)3-2-4-8(12)14(19,20)21/h2-6H,1H3.
What are the key properties of 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one?
5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one has a molecular weight of 416.12 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(trifluoromethyl)phenoxy]-4-bromo-1-methylpyridin-2-one is sourced from PubChem (CID 163274001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).