(2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid

C8H8ClFN2O2 — CID 66512459

IUPAC(2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid
SMILESNc1cc(F)c([C@H](N)C(=O)O)cc1Cl
InChIInChI=1S/C8H8ClFN2O2/c9-4-1-3(7(12)8(13)14)5(10)2-6(4)11/h1-2,7H,11-12H2,(H,13,14)/t7-/m0/s1
InChIKeyYXFPUMPRIFJZRO-ZETCQYMHSA-N
MW218.62 g/mol
LogP1.15
Rot. Bonds2

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

(2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid (PubChem CID 66512459) has the molecular formula C8H8ClFN2O2 and a molecular weight of 218.62 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid
PubChem CID66512459
Molecular FormulaC8H8ClFN2O2
Molecular Weight218.62 g/mol
Exact Mass218.03
IUPAC Name(2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid
SMILESNc1cc(F)c([C@H](N)C(=O)O)cc1Cl
InChIInChI=1S/C8H8ClFN2O2/c9-4-1-3(7(12)8(13)14)5(10)2-6(4)11/h1-2,7H,11-12H2,(H,13,14)/t7-/m0/s1
InChIKeyYXFPUMPRIFJZRO-ZETCQYMHSA-N
XLogP1.15
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.62
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3837037
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CID 4586948
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CID 7009335
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CID 17858807
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CID 17858845
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CID 17859038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid (CID 66512459) is (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid is Nc1cc(F)c([C@H](N)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid?
The InChIKey is YXFPUMPRIFJZRO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H8ClFN2O2/c9-4-1-3(7(12)8(13)14)5(10)2-6(4)11/h1-2,7H,11-12H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid?
(2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid has a molecular weight of 218.62 g/mol, XLogP of 1.15, 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-(4-amino-5-chloro-2-fluorophenyl)acetic acid is sourced from PubChem (CID 66512459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).