methyl 2-bromo-2-(3,5-difluorophenyl)acetate

C9H7BrF2O2 — CID 86589535

IUPACmethyl 2-bromo-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(Br)c1cc(F)cc(F)c1
InChIInChI=1S/C9H7BrF2O2/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8H,1H3
InChIKeyNJNOIMBODCNIGL-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.57
Rot. Bonds2

About methyl 2-bromo-2-(3,5-difluorophenyl)acetate

methyl 2-bromo-2-(3,5-difluorophenyl)acetate (PubChem CID 86589535) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is methyl 2-bromo-2-(3,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(3,5-difluorophenyl)acetate
PubChem CID86589535
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Namemethyl 2-bromo-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(Br)c1cc(F)cc(F)c1
InChIInChI=1S/C9H7BrF2O2/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8H,1H3
InChIKeyNJNOIMBODCNIGL-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.57
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
tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634964
tert-butyl (2R)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634963
methyl 2-(3,5-difluorophenyl)-2-fluoroacetate
CID 22312713
methyl 2-bromo-2-(3,5-dichlorophenyl)acetate
CID 77174840
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate
CID 58759908
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(3,5-difluorophenyl)acetate?
The IUPAC name of methyl 2-bromo-2-(3,5-difluorophenyl)acetate (CID 86589535) is methyl 2-bromo-2-(3,5-difluorophenyl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(3,5-difluorophenyl)acetate?
The canonical SMILES for methyl 2-bromo-2-(3,5-difluorophenyl)acetate is COC(=O)C(Br)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 2-bromo-2-(3,5-difluorophenyl)acetate?
The InChIKey is NJNOIMBODCNIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8H,1H3.
What are the key properties of methyl 2-bromo-2-(3,5-difluorophenyl)acetate?
methyl 2-bromo-2-(3,5-difluorophenyl)acetate has a molecular weight of 265.05 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 86589535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).