methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate

C11H7BrF6O2 — CID 10384209

IUPACmethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
SMILESCOC(=O)C(Br)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6O2/c1-20-9(19)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-4,8H,1H3
InChIKeyJFCHFMMVKNEJBE-UHFFFAOYSA-N
MW365.07 g/mol
LogP4.33
Rot. Bonds2

About methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate

methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate (PubChem CID 10384209) has the molecular formula C11H7BrF6O2 and a molecular weight of 365.07 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
PubChem CID10384209
Molecular FormulaC11H7BrF6O2
Molecular Weight365.07 g/mol
Exact Mass363.95
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
SMILESCOC(=O)C(Br)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6O2/c1-20-9(19)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-4,8H,1H3
InChIKeyJFCHFMMVKNEJBE-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 54.33
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 2-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
CID 134957298
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate (CID 10384209) is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate is COC(=O)C(Br)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate?
The InChIKey is JFCHFMMVKNEJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6O2/c1-20-9(19)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-4,8H,1H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate?
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate has a molecular weight of 365.07 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate is sourced from PubChem (CID 10384209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).