2-bromo-1-(4-butoxyphenyl)ethanone

C12H15BrO2 — CID 11288719

IUPAC2-bromo-1-(4-butoxyphenyl)ethanone
SMILESCCCCOc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-8-15-11-6-4-10(5-7-11)12(14)9-13/h4-7H,2-3,8-9H2,1H3
InChIKeyMIODISVXSASJOK-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.44
Rot. Bonds6

About 2-bromo-1-(4-butoxyphenyl)ethanone

2-bromo-1-(4-butoxyphenyl)ethanone (PubChem CID 11288719) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-1-(4-butoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-butoxyphenyl)ethanone
PubChem CID11288719
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-1-(4-butoxyphenyl)ethanone
SMILESCCCCOc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-8-15-11-6-4-10(5-7-11)12(14)9-13/h4-7H,2-3,8-9H2,1H3
InChIKeyMIODISVXSASJOK-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
2-bromo-1-[4-[(4-butoxyphenyl)sulfanylamino]phenyl]ethanone
CID 143484932
butyl 4-(2-bromoacetyl)benzoate
CID 58556885
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
2-bromo-1-[4-(4-ethoxyphenoxy)phenyl]ethanone
CID 141476338
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
ethane;4-octoxybenzoic acid
CID 144740890
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-butoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-butoxyphenyl)ethanone (CID 11288719) is 2-bromo-1-(4-butoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-butoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-butoxyphenyl)ethanone is CCCCOc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-butoxyphenyl)ethanone?
The InChIKey is MIODISVXSASJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-2-3-8-15-11-6-4-10(5-7-11)12(14)9-13/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-bromo-1-(4-butoxyphenyl)ethanone?
2-bromo-1-(4-butoxyphenyl)ethanone has a molecular weight of 271.15 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-butoxyphenyl)ethanone is sourced from PubChem (CID 11288719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).