methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate

C11H11F4NO3 — CID 171208633

IUPACmethyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
SMILESCOC(=O)[C@@H](N)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C11H11F4NO3/c1-18-9(17)8(16)6-3-2-4-7(5-6)19-11(14,15)10(12)13/h2-5,8,10H,16H2,1H3/t8-/m0/s1
InChIKeyIUPDTJBDRDIEAE-QMMMGPOBSA-N
MW281.20 g/mol
LogP2.10
Rot. Bonds5

About methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate

methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate (PubChem CID 171208633) has the molecular formula C11H11F4NO3 and a molecular weight of 281.20 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
PubChem CID171208633
Molecular FormulaC11H11F4NO3
Molecular Weight281.20 g/mol
Exact Mass281.07
IUPAC Namemethyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
SMILESCOC(=O)[C@@H](N)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C11H11F4NO3/c1-18-9(17)8(16)6-3-2-4-7(5-6)19-11(14,15)10(12)13/h2-5,8,10H,16H2,1H3/t8-/m0/s1
InChIKeyIUPDTJBDRDIEAE-QMMMGPOBSA-N
XLogP2.10
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate;hydrochloride
CID 171228220
methyl (2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171228282
methyl (2R)-2-amino-2-(3-methoxyphenyl)acetate;hydrochloride
CID 171219744
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
methyl 2-amino-2-(3-ethoxyphenyl)acetate
CID 60874468
methyl (2S)-2-amino-2-(3-ethoxyphenyl)acetate;hydrochloride
CID 171205678
(1S)-2-fluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171208580
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
(1R)-2,2,3,3,3-pentafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312484
(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
CID 171228193
methyl 2-amino-2-(3-propan-2-ylphenyl)acetate
CID 20824071
(4R)-4-amino-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-ol
CID 171208640

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate (CID 171208633) is methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate is COC(=O)[C@@H](N)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate?
The InChIKey is IUPDTJBDRDIEAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F4NO3/c1-18-9(17)8(16)6-3-2-4-7(5-6)19-11(14,15)10(12)13/h2-5,8,10H,16H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate?
methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate has a molecular weight of 281.20 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate is sourced from PubChem (CID 171208633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).