methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate

C10H9Br3O2 — CID 98077076

IUPACmethyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
SMILESCOC(=O)[C@@H](Br)c1ccc(C(Br)Br)cc1
InChIInChI=1S/C10H9Br3O2/c1-15-10(14)8(11)6-2-4-7(5-3-6)9(12)13/h2-5,8-9H,1H3/t8-/m0/s1
InChIKeyODHZCANQLOJJPO-QMMMGPOBSA-N
MW400.89 g/mol
LogP4.08
Rot. Bonds3

About methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate

methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate (PubChem CID 98077076) has the molecular formula C10H9Br3O2 and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
PubChem CID98077076
Molecular FormulaC10H9Br3O2
Molecular Weight400.89 g/mol
Exact Mass397.82
IUPAC Namemethyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
SMILESCOC(=O)[C@@H](Br)c1ccc(C(Br)Br)cc1
InChIInChI=1S/C10H9Br3O2/c1-15-10(14)8(11)6-2-4-7(5-3-6)9(12)13/h2-5,8-9H,1H3/t8-/m0/s1
InChIKeyODHZCANQLOJJPO-QMMMGPOBSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.08
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

methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
CID 58583827
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
methyl 2-bromo-2-(3,5-dichlorophenyl)acetate
CID 77174840
methyl 2-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
CID 15432216
tert-butyl 2-bromo-2-[4-(methoxyamino)phenyl]acetate
CID 166986307
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
CID 54386710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate?
The IUPAC name of methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate (CID 98077076) is methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate?
The canonical SMILES for methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate is COC(=O)[C@@H](Br)c1ccc(C(Br)Br)cc1.
What is the InChIKey of methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate?
The InChIKey is ODHZCANQLOJJPO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9Br3O2/c1-15-10(14)8(11)6-2-4-7(5-3-6)9(12)13/h2-5,8-9H,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate?
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate has a molecular weight of 400.89 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate is sourced from PubChem (CID 98077076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).