2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid

C8H6BrClFNO2 — CID 117454067

IUPAC2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid
SMILESNC(C(=O)O)c1cc(Cl)c(F)c(Br)c1
InChIInChI=1S/C8H6BrClFNO2/c9-4-1-3(7(12)8(13)14)2-5(10)6(4)11/h1-2,7H,12H2,(H,13,14)
InChIKeyVQINRFSDVKIJNY-UHFFFAOYSA-N
MW282.50 g/mol
LogP2.33
Rot. Bonds2

About 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid

2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid (PubChem CID 117454067) has the molecular formula C8H6BrClFNO2 and a molecular weight of 282.50 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid
PubChem CID117454067
Molecular FormulaC8H6BrClFNO2
Molecular Weight282.50 g/mol
Exact Mass280.93
IUPAC Name2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid
SMILESNC(C(=O)O)c1cc(Cl)c(F)c(Br)c1
InChIInChI=1S/C8H6BrClFNO2/c9-4-1-3(7(12)8(13)14)2-5(10)6(4)11/h1-2,7H,12H2,(H,13,14)
InChIKeyVQINRFSDVKIJNY-UHFFFAOYSA-N
XLogP2.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)ethanol
CID 117424956
2-amino-2-(3,5-dichloro-2-fluorophenyl)acetic acid
CID 77129186
2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
CID 117115132
2-amino-2-[3-bromo-4-(fluoromethyl)phenyl]acetic acid
CID 84710656
3-bromo-5-chloro-4-fluorobenzamide
CID 131622385
2-amino-2-(3-bromo-4-hydroxy-5-methylphenyl)acetic acid
CID 84710017
2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetic acid
CID 117349950
(2R)-2-amino-2-(3,5-difluoro-4-hydroxyphenyl)acetic acid
CID 130647675
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid
CID 117115072
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid?
The IUPAC name of 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid (CID 117454067) is 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid is NC(C(=O)O)c1cc(Cl)c(F)c(Br)c1.
What is the InChIKey of 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid?
The InChIKey is VQINRFSDVKIJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFNO2/c9-4-1-3(7(12)8(13)14)2-5(10)6(4)11/h1-2,7H,12H2,(H,13,14).
What are the key properties of 2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid?
2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid has a molecular weight of 282.50 g/mol, XLogP of 2.33, 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-5-chloro-4-fluorophenyl)acetic acid is sourced from PubChem (CID 117454067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).