2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid

C10H10ClFN4O2 — CID 81144933

IUPAC2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
SMILES[N-]=[N+]=NCCNC(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4O2/c11-7-5-6(1-2-8(7)12)9(10(17)18)14-3-4-15-16-13/h1-2,5,9,14H,3-4H2,(H,17,18)
InChIKeyHLANSYNCIIZIBA-UHFFFAOYSA-N
MW272.67 g/mol
LogP2.50
Rot. Bonds6

About 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid

2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid (PubChem CID 81144933) has the molecular formula C10H10ClFN4O2 and a molecular weight of 272.67 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
PubChem CID81144933
Molecular FormulaC10H10ClFN4O2
Molecular Weight272.67 g/mol
Exact Mass272.05
IUPAC Name2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
SMILES[N-]=[N+]=NCCNC(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4O2/c11-7-5-6(1-2-8(7)12)9(10(17)18)14-3-4-15-16-13/h1-2,5,9,14H,3-4H2,(H,17,18)
InChIKeyHLANSYNCIIZIBA-UHFFFAOYSA-N
XLogP2.50
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.67
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylamino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81436762
2-(2-azidoethylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843792
2-(2-azidoethylamino)-2-(3-fluorophenyl)acetic acid
CID 66190399
2-(2-azidoethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189404
2-(2-azidoethylamino)-2-(3,4-dichlorophenyl)acetamide
CID 66189867
2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453718
2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
CID 66188630
2-(2-azidoethylamino)-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822618
(1R)-2-azido-1-(3-chloro-4-fluorophenyl)ethanol
CID 83093429
2-(3-azidopropylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189497
2-(2-azidoethylamino)-2-pyridin-3-ylacetic acid
CID 66189205
methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
CID 66190499

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid (CID 81144933) is 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid is [N-]=[N+]=NCCNC(C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid?
The InChIKey is HLANSYNCIIZIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O2/c11-7-5-6(1-2-8(7)12)9(10(17)18)14-3-4-15-16-13/h1-2,5,9,14H,3-4H2,(H,17,18).
What are the key properties of 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid?
2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid has a molecular weight of 272.67 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid is sourced from PubChem (CID 81144933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).