2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid

C8H5BrF3NO2 — CID 117115132

IUPAC2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
SMILESNC(C(=O)O)c1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C8H5BrF3NO2/c9-2-1-3(10)6(12)4(5(2)11)7(13)8(14)15/h1,7H,13H2,(H,14,15)
InChIKeySDWDRVZXSWMDHT-UHFFFAOYSA-N
MW284.03 g/mol
LogP1.95
Rot. Bonds2

About 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid

2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid (PubChem CID 117115132) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
PubChem CID117115132
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Name2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
SMILESNC(C(=O)O)c1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C8H5BrF3NO2/c9-2-1-3(10)6(12)4(5(2)11)7(13)8(14)15/h1,7H,13H2,(H,14,15)
InChIKeySDWDRVZXSWMDHT-UHFFFAOYSA-N
XLogP1.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152
2-amino-2-(5-bromo-2,3-difluorophenyl)acetic acid
CID 84807691
2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 117454067
(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
CID 66513035
(2R)-2-amino-2-(2,6-difluoro-4-iodophenyl)acetic acid
CID 130605598
2-amino-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetic acid
CID 135313699
4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid
CID 117421018
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027
2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid
CID 117115072
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098
2-amino-2-(5-chloro-2,3-difluorophenyl)acetic acid
CID 84788280
(2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 130691393

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
The IUPAC name of 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid (CID 117115132) is 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid is NC(C(=O)O)c1c(F)c(F)cc(Br)c1F.
What is the InChIKey of 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
The InChIKey is SDWDRVZXSWMDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c9-2-1-3(10)6(12)4(5(2)11)7(13)8(14)15/h1,7H,13H2,(H,14,15).
What are the key properties of 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid has a molecular weight of 284.03 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid is sourced from PubChem (CID 117115132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).