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

C23H19BrF3NO3 — CID 147934548

IUPAC1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2ccc(OC(F)(F)F)cc2Br)cc1
InChIInChI=1S/C23H19BrF3NO3/c24-21-13-20(31-23(25,26)27)9-10-22(21)30-15-18-5-3-16(4-6-18)12-19(29)8-7-17-2-1-11-28-14-17/h1-6,9-11,13-14H,7-8,12,15H2
InChIKeyIKNOBYAEVRBMPI-UHFFFAOYSA-N
MW494.31 g/mol
LogP6.07
Rot. Bonds9

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

1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 147934548) has the molecular formula C23H19BrF3NO3 and a molecular weight of 494.31 g/mol. Its IUPAC name is 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID147934548
Molecular FormulaC23H19BrF3NO3
Molecular Weight494.31 g/mol
Exact Mass493.05
IUPAC Name1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2ccc(OC(F)(F)F)cc2Br)cc1
InChIInChI=1S/C23H19BrF3NO3/c24-21-13-20(31-23(25,26)27)9-10-22(21)30-15-18-5-3-16(4-6-18)12-19(29)8-7-17-2-1-11-28-14-17/h1-6,9-11,13-14H,7-8,12,15H2
InChIKeyIKNOBYAEVRBMPI-UHFFFAOYSA-N
XLogP6.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.31
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 161445651
1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 148635975
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
CID 158722777
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]urea
CID 126669515
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 134003798
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 147934548) is 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(COc2ccc(OC(F)(F)F)cc2Br)cc1.
What is the InChIKey of 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is IKNOBYAEVRBMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3NO3/c24-21-13-20(31-23(25,26)27)9-10-22(21)30-15-18-5-3-16(4-6-18)12-19(29)8-7-17-2-1-11-28-14-17/h1-6,9-11,13-14H,7-8,12,15H2.
What are the key properties of 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 494.31 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 147934548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).