1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one

C12H14BrClO2 — CID 131382999

IUPAC1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one
SMILESCCOc1cc(CBr)ccc1C(=O)C(C)Cl
InChIInChI=1S/C12H14BrClO2/c1-3-16-11-6-9(7-13)4-5-10(11)12(15)8(2)14/h4-6,8H,3,7H2,1-2H3
InChIKeyYOEWFXOSRFVULH-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one

1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one (PubChem CID 131382999) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one
PubChem CID131382999
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one
SMILESCCOc1cc(CBr)ccc1C(=O)C(C)Cl
InChIInChI=1S/C12H14BrClO2/c1-3-16-11-6-9(7-13)4-5-10(11)12(15)8(2)14/h4-6,8H,3,7H2,1-2H3
InChIKeyYOEWFXOSRFVULH-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118826727
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
CID 166607863
2-chloro-1-(5-ethyl-2-methoxyphenyl)propan-1-one
CID 82267769
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
[2,5-bis(bromomethyl)phenyl] propanoate
CID 134898063
1-(2-amino-5-ethylphenyl)-2-chloropropan-1-one
CID 130983756
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
2-chloro-1-(4-ethoxy-1H-indol-3-yl)propan-1-one
CID 83162396
2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
CID 82264521
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one (CID 131382999) is 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one is CCOc1cc(CBr)ccc1C(=O)C(C)Cl.
What is the InChIKey of 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one?
The InChIKey is YOEWFXOSRFVULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-3-16-11-6-9(7-13)4-5-10(11)12(15)8(2)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one?
1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one has a molecular weight of 305.60 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one is sourced from PubChem (CID 131382999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).