5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine

C17H17BrClF2NO2 — CID 154954240

IUPAC5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine
SMILESCOc1cc(C)c(COC(Cc2ccc(Cl)cc2Br)C(F)F)cn1
InChIInChI=1S/C17H17BrClF2NO2/c1-10-5-16(23-2)22-8-12(10)9-24-15(17(20)21)6-11-3-4-13(19)7-14(11)18/h3-5,7-8,15,17H,6,9H2,1-2H3
InChIKeyUOOMQTMKIXGKTM-UHFFFAOYSA-N
MW420.68 g/mol
LogP5.21
Rot. Bonds7

About 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine

5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine (PubChem CID 154954240) has the molecular formula C17H17BrClF2NO2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine.

Molecular Properties

Compound Name5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine
PubChem CID154954240
Molecular FormulaC17H17BrClF2NO2
Molecular Weight420.68 g/mol
Exact Mass419.01
IUPAC Name5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine
SMILESCOc1cc(C)c(COC(Cc2ccc(Cl)cc2Br)C(F)F)cn1
InChIInChI=1S/C17H17BrClF2NO2/c1-10-5-16(23-2)22-8-12(10)9-24-15(17(20)21)6-11-3-4-13(19)7-14(11)18/h3-5,7-8,15,17H,6,9H2,1-2H3
InChIKeyUOOMQTMKIXGKTM-UHFFFAOYSA-N
XLogP5.21
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine?
The IUPAC name of 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine (CID 154954240) is 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine.
What is the SMILES notation for 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine?
The canonical SMILES for 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine is COc1cc(C)c(COC(Cc2ccc(Cl)cc2Br)C(F)F)cn1.
What is the InChIKey of 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine?
The InChIKey is UOOMQTMKIXGKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF2NO2/c1-10-5-16(23-2)22-8-12(10)9-24-15(17(20)21)6-11-3-4-13(19)7-14(11)18/h3-5,7-8,15,17H,6,9H2,1-2H3.
What are the key properties of 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine?
5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine has a molecular weight of 420.68 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-bromo-4-chlorophenyl)-1,1-difluoropropan-2-yl]oxymethyl]-2-methoxy-4-methylpyridine is sourced from PubChem (CID 154954240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).