methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate

C9H7F4NO2 — CID 130143027

IUPACmethyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
SMILESCOC(=O)C(N)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H7F4NO2/c1-16-9(15)8(14)5-6(12)3(10)2-4(11)7(5)13/h2,8H,14H2,1H3
InChIKeyVHYICBOKTOLCRG-UHFFFAOYSA-N
MW237.15 g/mol
LogP1.42
Rot. Bonds2

About methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate

methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate (PubChem CID 130143027) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
PubChem CID130143027
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Namemethyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
SMILESCOC(=O)C(N)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H7F4NO2/c1-16-9(15)8(14)5-6(12)3(10)2-4(11)7(5)13/h2,8H,14H2,1H3
InChIKeyVHYICBOKTOLCRG-UHFFFAOYSA-N
XLogP1.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
CID 171224868
methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
CID 131503024
methyl (2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)acetate
CID 131624648
methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
CID 171228604
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl (2S)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209172
methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
CID 131423206
methyl (2S)-2-amino-2-(2-fluoro-6-methoxyphenyl)acetate;hydrochloride
CID 171210665
methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride
CID 171236695
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate?
The IUPAC name of methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate (CID 130143027) is methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate.
What is the SMILES notation for methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate?
The canonical SMILES for methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate is COC(=O)C(N)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate?
The InChIKey is VHYICBOKTOLCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c1-16-9(15)8(14)5-6(12)3(10)2-4(11)7(5)13/h2,8H,14H2,1H3.
What are the key properties of methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate?
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate has a molecular weight of 237.15 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate is sourced from PubChem (CID 130143027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).