tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate

C12H13BrF2O2 — CID 124634964

IUPACtert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
SMILESCC(C)(C)OC(=O)[C@@H](Br)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13BrF2O2/c1-12(2,3)17-11(16)10(13)7-4-8(14)6-9(15)5-7/h4-6,10H,1-3H3/t10-/m0/s1
InChIKeyJJPTYJNVOXXHDM-JTQLQIEISA-N
MW307.13 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate

tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate (PubChem CID 124634964) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
PubChem CID124634964
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Nametert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
SMILESCC(C)(C)OC(=O)[C@@H](Br)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13BrF2O2/c1-12(2,3)17-11(16)10(13)7-4-8(14)6-9(15)5-7/h4-6,10H,1-3H3/t10-/m0/s1
InChIKeyJJPTYJNVOXXHDM-JTQLQIEISA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.74
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 (2R)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634963
methyl 2-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
tert-butyl 2-bromo-2-[4-(methoxyamino)phenyl]acetate
CID 166986307
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
CID 133057244
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 163385674
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate?
The IUPAC name of tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate (CID 124634964) is tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate.
What is the SMILES notation for tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate?
The canonical SMILES for tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate is CC(C)(C)OC(=O)[C@@H](Br)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate?
The InChIKey is JJPTYJNVOXXHDM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-12(2,3)17-11(16)10(13)7-4-8(14)6-9(15)5-7/h4-6,10H,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate?
tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate has a molecular weight of 307.13 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 124634964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).