2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid

C12H15FN4O2 — CID 66190014

IUPAC2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid
SMILESCCC(NCCN=[N+]=[N-])(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN4O2/c1-2-12(11(18)19,15-7-8-16-17-14)9-3-5-10(13)6-4-9/h3-6,15H,2,7-8H2,1H3,(H,18,19)
InChIKeyOJWDPSJWHVYYHE-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.42
Rot. Bonds7

About 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid

2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid (PubChem CID 66190014) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid
PubChem CID66190014
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid
SMILESCCC(NCCN=[N+]=[N-])(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN4O2/c1-2-12(11(18)19,15-7-8-16-17-14)9-3-5-10(13)6-4-9/h3-6,15H,2,7-8H2,1H3,(H,18,19)
InChIKeyOJWDPSJWHVYYHE-UHFFFAOYSA-N
XLogP2.42
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.42
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-phenylbutanamide
CID 66191038
methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate
CID 66190623
2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 54892938
2-(2-azidoethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 66190200
2-(3-azidopropylamino)-2-(3-fluorophenyl)butanamide
CID 114872028
2-(2-azidoethylamino)-2-propylpentanoic acid
CID 66190985
2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
CID 54894807
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
CID 66190477
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid (CID 66190014) is 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid is CCC(NCCN=[N+]=[N-])(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid?
The InChIKey is OJWDPSJWHVYYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2/c1-2-12(11(18)19,15-7-8-16-17-14)9-3-5-10(13)6-4-9/h3-6,15H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid?
2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid has a molecular weight of 266.28 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 66190014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).