1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one

C13H17BrO2 — CID 43800354

IUPAC1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
SMILESCC(OC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2/c1-9(16-13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyNCIUHRWKBRGASL-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.84
Rot. Bonds3

About 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one

1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one (PubChem CID 43800354) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
PubChem CID43800354
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
SMILESCC(OC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2/c1-9(16-13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyNCIUHRWKBRGASL-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
CID 64640875
tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 139886086
(2R)-2-(6-bromonaphthalen-2-yl)oxy-1-(4-tert-butylphenyl)propan-1-one
CID 2099999
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
1-(4-bromophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
CID 55010736
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
2-(4-bromo-2-fluorophenoxy)-1-(4-bromophenyl)propan-1-one
CID 60626928
1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one
CID 121015009
1-(4-bromophenyl)-2-(2,3-difluorophenoxy)propan-1-one
CID 63038697
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one (CID 43800354) is 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one is CC(OC(C)(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one?
The InChIKey is NCIUHRWKBRGASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9(16-13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3.
What are the key properties of 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one?
1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one has a molecular weight of 285.18 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one is sourced from PubChem (CID 43800354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).