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

C14H7BrF7NO2 — CID 163274032

IUPAC4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one
SMILESCn1cc(Oc2c(C(F)(F)F)cc(F)cc2C(F)(F)F)c(Br)cc1=O
InChIInChI=1S/C14H7BrF7NO2/c1-23-5-10(9(15)4-11(23)24)25-12-7(13(17,18)19)2-6(16)3-8(12)14(20,21)22/h2-5H,1H3
InChIKeyQRFQORHGDVTXIT-UHFFFAOYSA-N
MW434.11 g/mol
LogP5.12
Rot. Bonds2

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

4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one (PubChem CID 163274032) has the molecular formula C14H7BrF7NO2 and a molecular weight of 434.11 g/mol. Its IUPAC name is 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one
PubChem CID163274032
Molecular FormulaC14H7BrF7NO2
Molecular Weight434.11 g/mol
Exact Mass432.95
IUPAC Name4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one
SMILESCn1cc(Oc2c(C(F)(F)F)cc(F)cc2C(F)(F)F)c(Br)cc1=O
InChIInChI=1S/C14H7BrF7NO2/c1-23-5-10(9(15)4-11(23)24)25-12-7(13(17,18)19)2-6(16)3-8(12)14(20,21)22/h2-5H,1H3
InChIKeyQRFQORHGDVTXIT-UHFFFAOYSA-N
XLogP5.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.11
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one?
The IUPAC name of 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one (CID 163274032) is 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one.
What is the SMILES notation for 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one?
The canonical SMILES for 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one is Cn1cc(Oc2c(C(F)(F)F)cc(F)cc2C(F)(F)F)c(Br)cc1=O.
What is the InChIKey of 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one?
The InChIKey is QRFQORHGDVTXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF7NO2/c1-23-5-10(9(15)4-11(23)24)25-12-7(13(17,18)19)2-6(16)3-8(12)14(20,21)22/h2-5H,1H3.
What are the key properties of 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one?
4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one has a molecular weight of 434.11 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-fluoro-2,6-bis(trifluoromethyl)phenoxy]-1-methylpyridin-2-one is sourced from PubChem (CID 163274032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).