tert-butyl 4-(bromomethyl)-2-fluorobenzoate

C12H14BrFO2 — CID 89499454

IUPACtert-butyl 4-(bromomethyl)-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(CBr)cc1F
InChIInChI=1S/C12H14BrFO2/c1-12(2,3)16-11(15)9-5-4-8(7-13)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyWGLXNNWCGRAQMF-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 4-(bromomethyl)-2-fluorobenzoate

tert-butyl 4-(bromomethyl)-2-fluorobenzoate (PubChem CID 89499454) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-2-fluorobenzoate
PubChem CID89499454
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Nametert-butyl 4-(bromomethyl)-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(CBr)cc1F
InChIInChI=1S/C12H14BrFO2/c1-12(2,3)16-11(15)9-5-4-8(7-13)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyWGLXNNWCGRAQMF-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.68
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-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 69491473
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 66935032
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 159349636
tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate
CID 158323337
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-(bromomethyl)-2-fluorobenzoate (CID 89499454) is tert-butyl 4-(bromomethyl)-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(CBr)cc1F.
What is the InChIKey of tert-butyl 4-(bromomethyl)-2-fluorobenzoate?
The InChIKey is WGLXNNWCGRAQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-12(2,3)16-11(15)9-5-4-8(7-13)6-10(9)14/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)-2-fluorobenzoate?
tert-butyl 4-(bromomethyl)-2-fluorobenzoate has a molecular weight of 289.14 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-2-fluorobenzoate is sourced from PubChem (CID 89499454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).