ethyl 2-bromo-2-(3-propylphenyl)acetate

C13H17BrO2 — CID 142810872

IUPACethyl 2-bromo-2-(3-propylphenyl)acetate
SMILESCCCc1cccc(C(Br)C(=O)OCC)c1
InChIInChI=1S/C13H17BrO2/c1-3-6-10-7-5-8-11(9-10)12(14)13(15)16-4-2/h5,7-9,12H,3-4,6H2,1-2H3
InChIKeyKXSRTCGGJLXKSJ-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.64
Rot. Bonds5

About ethyl 2-bromo-2-(3-propylphenyl)acetate

ethyl 2-bromo-2-(3-propylphenyl)acetate (PubChem CID 142810872) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is ethyl 2-bromo-2-(3-propylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-(3-propylphenyl)acetate
PubChem CID142810872
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Nameethyl 2-bromo-2-(3-propylphenyl)acetate
SMILESCCCc1cccc(C(Br)C(=O)OCC)c1
InChIInChI=1S/C13H17BrO2/c1-3-6-10-7-5-8-11(9-10)12(14)13(15)16-4-2/h5,7-9,12H,3-4,6H2,1-2H3
InChIKeyKXSRTCGGJLXKSJ-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.64
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

ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
methyl 2-(3-propylphenyl)butanoate
CID 116545494
ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891
2-(3-propylphenyl)butanoic acid
CID 116545486
1-(3-propylphenyl)ethanamine
CID 116543909
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
CID 97296459
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
(3-ethoxyphenyl)-(3-propylphenyl)methanamine
CID 116543834

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-(3-propylphenyl)acetate?
The IUPAC name of ethyl 2-bromo-2-(3-propylphenyl)acetate (CID 142810872) is ethyl 2-bromo-2-(3-propylphenyl)acetate.
What is the SMILES notation for ethyl 2-bromo-2-(3-propylphenyl)acetate?
The canonical SMILES for ethyl 2-bromo-2-(3-propylphenyl)acetate is CCCc1cccc(C(Br)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-bromo-2-(3-propylphenyl)acetate?
The InChIKey is KXSRTCGGJLXKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-6-10-7-5-8-11(9-10)12(14)13(15)16-4-2/h5,7-9,12H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-bromo-2-(3-propylphenyl)acetate?
ethyl 2-bromo-2-(3-propylphenyl)acetate has a molecular weight of 285.18 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-(3-propylphenyl)acetate is sourced from PubChem (CID 142810872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).