1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one

C22H19BrFNO2 — CID 148635975

IUPAC1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2cccc(F)c2Br)cc1
InChIInChI=1S/C22H19BrFNO2/c23-22-20(24)4-1-5-21(22)27-15-18-8-6-16(7-9-18)13-19(26)11-10-17-3-2-12-25-14-17/h1-9,12,14H,10-11,13,15H2
InChIKeyNJBQHXVHJKDAQG-UHFFFAOYSA-N
MW428.30 g/mol
LogP5.31
Rot. Bonds8

About 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 148635975) has the molecular formula C22H19BrFNO2 and a molecular weight of 428.30 g/mol. Its IUPAC name is 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID148635975
Molecular FormulaC22H19BrFNO2
Molecular Weight428.30 g/mol
Exact Mass427.06
IUPAC Name1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2cccc(F)c2Br)cc1
InChIInChI=1S/C22H19BrFNO2/c23-22-20(24)4-1-5-21(22)27-15-18-8-6-16(7-9-18)13-19(26)11-10-17-3-2-12-25-14-17/h1-9,12,14H,10-11,13,15H2
InChIKeyNJBQHXVHJKDAQG-UHFFFAOYSA-N
XLogP5.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.30
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147934548
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147923950
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 148635975) is 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(COc2cccc(F)c2Br)cc1.
What is the InChIKey of 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is NJBQHXVHJKDAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFNO2/c23-22-20(24)4-1-5-21(22)27-15-18-8-6-16(7-9-18)13-19(26)11-10-17-3-2-12-25-14-17/h1-9,12,14H,10-11,13,15H2.
What are the key properties of 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 428.30 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 148635975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).