(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid

C8H5F4NO3 — CID 66513035

IUPAC(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1c(F)c(F)c(O)c(F)c1F
InChIInChI=1S/C8H5F4NO3/c9-2-1(6(13)8(15)16)3(10)5(12)7(14)4(2)11/h6,14H,13H2,(H,15,16)/t6-/m0/s1
InChIKeyOGZRCLHUKSUBGA-LURJTMIESA-N
MW239.12 g/mol
LogP1.03
Rot. Bonds2

About (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid

(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid (PubChem CID 66513035) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
PubChem CID66513035
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1c(F)c(F)c(O)c(F)c1F
InChIInChI=1S/C8H5F4NO3/c9-2-1(6(13)8(15)16)3(10)5(12)7(14)4(2)11/h6,14H,13H2,(H,15,16)/t6-/m0/s1
InChIKeyOGZRCLHUKSUBGA-LURJTMIESA-N
XLogP1.03
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid (CID 66513035) is (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid is N[C@H](C(=O)O)c1c(F)c(F)c(O)c(F)c1F.
What is the InChIKey of (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid?
The InChIKey is OGZRCLHUKSUBGA-LURJTMIESA-N. The full InChI is InChI=1S/C8H5F4NO3/c9-2-1(6(13)8(15)16)3(10)5(12)7(14)4(2)11/h6,14H,13H2,(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid?
(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid has a molecular weight of 239.12 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 66513035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).