methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate

C9H8BrFO2 — CID 41166941

IUPACmethyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
SMILESCOC(=O)[C@H](Br)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3/t8-/m1/s1
InChIKeyZDQQNZRQRARBNB-MRVPVSSYSA-N
MW247.06 g/mol
LogP2.43
Rot. Bonds2

About methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate

methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate (PubChem CID 41166941) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
PubChem CID41166941
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Namemethyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
SMILESCOC(=O)[C@H](Br)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3/t8-/m1/s1
InChIKeyZDQQNZRQRARBNB-MRVPVSSYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.43
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 (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 2-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
CID 54386710
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
CID 58583827
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
methyl 2-(4-fluorophenyl)but-3-enoate
CID 146844756
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate (CID 41166941) is methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate is COC(=O)[C@H](Br)c1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate?
The InChIKey is ZDQQNZRQRARBNB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3/t8-/m1/s1.
What are the key properties of methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate?
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate has a molecular weight of 247.06 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 41166941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).