1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one

C19H19BrF2O3 — CID 175190685

IUPAC1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)c(F)cc1OC(CF)COCc1ccccc1
InChIInChI=1S/C19H19BrF2O3/c1-2-18(23)15-8-16(20)17(22)9-19(15)25-14(10-21)12-24-11-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3
InChIKeyJNPYBTUVYICUDE-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.11
Rot. Bonds9

About 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one

1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one (PubChem CID 175190685) has the molecular formula C19H19BrF2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one
PubChem CID175190685
Molecular FormulaC19H19BrF2O3
Molecular Weight413.26 g/mol
Exact Mass412.05
IUPAC Name1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)c(F)cc1OC(CF)COCc1ccccc1
InChIInChI=1S/C19H19BrF2O3/c1-2-18(23)15-8-16(20)17(22)9-19(15)25-14(10-21)12-24-11-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3
InChIKeyJNPYBTUVYICUDE-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone
CID 166048941
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
1-(4,5-difluoro-2-methoxyphenyl)-2-phenylmethoxyethanone
CID 146006170
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate
CID 140621926
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
1-(4-bromo-2,6-difluorophenyl)-2-phenylmethoxyethanone
CID 146011181
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(2,6-difluorophenyl)ethanone
CID 103394235
1-(5-bromo-4-fluoro-2-methoxyphenyl)decan-1-one
CID 103394166
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one?
The IUPAC name of 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one (CID 175190685) is 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one?
The canonical SMILES for 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one is CCC(=O)c1cc(Br)c(F)cc1OC(CF)COCc1ccccc1.
What is the InChIKey of 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one?
The InChIKey is JNPYBTUVYICUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2O3/c1-2-18(23)15-8-16(20)17(22)9-19(15)25-14(10-21)12-24-11-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3.
What are the key properties of 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one?
1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one has a molecular weight of 413.26 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one is sourced from PubChem (CID 175190685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).