1-[4-(1-bromoethyl)phenyl]propan-1-one

C11H13BrO — CID 174776199

IUPAC1-[4-(1-bromoethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(C)Br)cc1
InChIInChI=1S/C11H13BrO/c1-3-11(13)10-6-4-9(5-7-10)8(2)12/h4-8H,3H2,1-2H3
InChIKeyCBWIYGIRMRTVGL-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.74
Rot. Bonds3

About 1-[4-(1-bromoethyl)phenyl]propan-1-one

1-[4-(1-bromoethyl)phenyl]propan-1-one (PubChem CID 174776199) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)phenyl]propan-1-one
PubChem CID174776199
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name1-[4-(1-bromoethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(C)Br)cc1
InChIInChI=1S/C11H13BrO/c1-3-11(13)10-6-4-9(5-7-10)8(2)12/h4-8H,3H2,1-2H3
InChIKeyCBWIYGIRMRTVGL-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1R)-1-methoxyethyl]phenyl]propan-1-one
CID 124500314
1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
CID 143379379
1-[4-[4-[amino(hydroxy)methyl]phenyl]phenyl]propan-1-one
CID 82541838
1-[4-[3-(4-propanoylphenyl)propyl]phenyl]propan-1-one
CID 134887749
1-(4-aminophenyl)propan-1-one
CID 6270
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
1-phenyl(111C)propan-1-one
CID 11159350
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
1-[4-[3-(4-bromophenyl)propyl]phenyl]propan-1-one
CID 4244816
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
1-phenylpropan-1-one;zirconium
CID 173295106

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(1-bromoethyl)phenyl]propan-1-one (CID 174776199) is 1-[4-(1-bromoethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(1-bromoethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(1-bromoethyl)phenyl]propan-1-one is CCC(=O)c1ccc(C(C)Br)cc1.
What is the InChIKey of 1-[4-(1-bromoethyl)phenyl]propan-1-one?
The InChIKey is CBWIYGIRMRTVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-3-11(13)10-6-4-9(5-7-10)8(2)12/h4-8H,3H2,1-2H3.
What are the key properties of 1-[4-(1-bromoethyl)phenyl]propan-1-one?
1-[4-(1-bromoethyl)phenyl]propan-1-one has a molecular weight of 241.13 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)phenyl]propan-1-one is sourced from PubChem (CID 174776199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).