tert-butyl 4-(1-bromoethyl)benzoate

C13H17BrO2 — CID 67484052

IUPACtert-butyl 4-(1-bromoethyl)benzoate
SMILESCC(Br)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H17BrO2/c1-9(14)10-5-7-11(8-6-10)12(15)16-13(2,3)4/h5-9H,1-4H3
InChIKeyBLRXAUNACTXUOB-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 4-(1-bromoethyl)benzoate

tert-butyl 4-(1-bromoethyl)benzoate (PubChem CID 67484052) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is tert-butyl 4-(1-bromoethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-bromoethyl)benzoate
PubChem CID67484052
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Nametert-butyl 4-(1-bromoethyl)benzoate
SMILESCC(Br)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H17BrO2/c1-9(14)10-5-7-11(8-6-10)12(15)16-13(2,3)4/h5-9H,1-4H3
InChIKeyBLRXAUNACTXUOB-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.10
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

tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232074
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-bromoethyl)benzoate?
The IUPAC name of tert-butyl 4-(1-bromoethyl)benzoate (CID 67484052) is tert-butyl 4-(1-bromoethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(1-bromoethyl)benzoate?
The canonical SMILES for tert-butyl 4-(1-bromoethyl)benzoate is CC(Br)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(1-bromoethyl)benzoate?
The InChIKey is BLRXAUNACTXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9(14)10-5-7-11(8-6-10)12(15)16-13(2,3)4/h5-9H,1-4H3.
What are the key properties of tert-butyl 4-(1-bromoethyl)benzoate?
tert-butyl 4-(1-bromoethyl)benzoate has a molecular weight of 285.18 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-bromoethyl)benzoate is sourced from PubChem (CID 67484052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).