1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one

C15H13BrFNO — CID 105083823

IUPAC1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrFNO/c16-14-9-12(4-6-15(14)17)8-13(19)5-3-11-2-1-7-18-10-11/h1-2,4,6-7,9-10H,3,5,8H2
InChIKeyFRVKMXIMWSOKMP-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.73
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one

1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one (PubChem CID 105083823) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
PubChem CID105083823
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrFNO/c16-14-9-12(4-6-15(14)17)8-13(19)5-3-11-2-1-7-18-10-11/h1-2,4,6-7,9-10H,3,5,8H2
InChIKeyFRVKMXIMWSOKMP-UHFFFAOYSA-N
XLogP3.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 148635975
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
4-(3-aminophenyl)-1-pyridin-3-ylbutan-2-one
CID 116603391
1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147934548
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
1-(3-bromo-4-fluorophenyl)-N-methyl-4-pyridin-3-ylbutan-2-amine
CID 105111510
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one (CID 105083823) is 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one?
The InChIKey is FRVKMXIMWSOKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c16-14-9-12(4-6-15(14)17)8-13(19)5-3-11-2-1-7-18-10-11/h1-2,4,6-7,9-10H,3,5,8H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one?
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one has a molecular weight of 322.18 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 105083823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).