tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate

C13H15BrClFO2 — CID 106763332

IUPACtert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H15BrClFO2/c1-7(12(17)18-13(2,3)4)8-5-6-9(14)10(15)11(8)16/h5-7H,1-4H3
InChIKeySKXYOSTYLZWPFF-UHFFFAOYSA-N
MW337.62 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate

tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate (PubChem CID 106763332) has the molecular formula C13H15BrClFO2 and a molecular weight of 337.62 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate
PubChem CID106763332
Molecular FormulaC13H15BrClFO2
Molecular Weight337.62 g/mol
Exact Mass335.99
IUPAC Nametert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H15BrClFO2/c1-7(12(17)18-13(2,3)4)8-5-6-9(14)10(15)11(8)16/h5-7H,1-4H3
InChIKeySKXYOSTYLZWPFF-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate
CID 103523778
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-methyl-2-methylsulfonylpropyl]hydrazine
CID 106765598
[1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-dimethoxyethyl]hydrazine
CID 106765325
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
(4-bromo-3-chloro-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 106764463
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
CID 106763745
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106765023
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methoxyphenyl)methanol
CID 106765154
1-(4-bromo-3-chloro-2-fluorophenyl)-2-N,2-N-diethyl-2-methylpropane-1,2-diamine
CID 106762692
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106764719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate (CID 106763332) is tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate is CC(C(=O)OC(C)(C)C)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate?
The InChIKey is SKXYOSTYLZWPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO2/c1-7(12(17)18-13(2,3)4)8-5-6-9(14)10(15)11(8)16/h5-7H,1-4H3.
What are the key properties of tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate?
tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate has a molecular weight of 337.62 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate is sourced from PubChem (CID 106763332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).