3-[4-(bromomethyl)phenyl]octan-2-one

C15H21BrO — CID 22896589

IUPAC3-[4-(bromomethyl)phenyl]octan-2-one
SMILESCCCCCC(C(C)=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H21BrO/c1-3-4-5-6-15(12(2)17)14-9-7-13(11-16)8-10-14/h7-10,15H,3-6,11H2,1-2H3
InChIKeyGMCTZCZYAJFTCT-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.83
Rot. Bonds7

About 3-[4-(bromomethyl)phenyl]octan-2-one

3-[4-(bromomethyl)phenyl]octan-2-one (PubChem CID 22896589) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]octan-2-one.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]octan-2-one
PubChem CID22896589
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name3-[4-(bromomethyl)phenyl]octan-2-one
SMILESCCCCCC(C(C)=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H21BrO/c1-3-4-5-6-15(12(2)17)14-9-7-13(11-16)8-10-14/h7-10,15H,3-6,11H2,1-2H3
InChIKeyGMCTZCZYAJFTCT-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
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ethane;pentan-2-one;3-phenylheptan-2-one
CID 143360194
4-(bromomethyl)-N-octan-2-ylbenzamide
CID 102851160
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-(4-nonylphenyl)octanedioic acid
CID 139433835
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-phenylheptanamide
CID 67221214
1-(bromomethyl)-4-propan-2-ylbenzene;propanoic acid
CID 175500181
2-(4-formylphenyl)octanoic acid
CID 141188733
2-phenyloctadecanoate
CID 22742145
2-phenyloctadecanoyl chloride
CID 154195260

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]octan-2-one?
The IUPAC name of 3-[4-(bromomethyl)phenyl]octan-2-one (CID 22896589) is 3-[4-(bromomethyl)phenyl]octan-2-one.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]octan-2-one?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]octan-2-one is CCCCCC(C(C)=O)c1ccc(CBr)cc1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]octan-2-one?
The InChIKey is GMCTZCZYAJFTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-3-4-5-6-15(12(2)17)14-9-7-13(11-16)8-10-14/h7-10,15H,3-6,11H2,1-2H3.
What are the key properties of 3-[4-(bromomethyl)phenyl]octan-2-one?
3-[4-(bromomethyl)phenyl]octan-2-one has a molecular weight of 297.24 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]octan-2-one is sourced from PubChem (CID 22896589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).