2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid

C12H14ClFN4O2 — CID 66190477

IUPAC2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
SMILESCC(NCCCN=[N+]=[N-])(C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFN4O2/c1-12(11(19)20,16-5-2-6-17-18-15)9-4-3-8(14)7-10(9)13/h3-4,7,16H,2,5-6H2,1H3,(H,19,20)
InChIKeyJNFDECISIFAELI-UHFFFAOYSA-N
MW300.72 g/mol
LogP3.07
Rot. Bonds7

About 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid

2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid (PubChem CID 66190477) has the molecular formula C12H14ClFN4O2 and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
PubChem CID66190477
Molecular FormulaC12H14ClFN4O2
Molecular Weight300.72 g/mol
Exact Mass300.08
IUPAC Name2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
SMILESCC(NCCCN=[N+]=[N-])(C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFN4O2/c1-12(11(19)20,16-5-2-6-17-18-15)9-4-3-8(14)7-10(9)13/h3-4,7,16H,2,5-6H2,1H3,(H,19,20)
InChIKeyJNFDECISIFAELI-UHFFFAOYSA-N
XLogP3.07
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 53.07
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-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 66191278
2-(2-azidoethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 66190200
2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
CID 66190091
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 66190491
2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
CID 66188813
2-(3-azidopropylamino)-2-(5-fluoro-2-pyridinyl)propanamide
CID 83119646
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213
2-(3-azidopropylamino)-3-(4-fluorophenyl)-2-methylpropanamide
CID 114832222
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
2-(3-azidopropylamino)-2-(4-iodophenyl)propanamide
CID 114083108
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanamide
CID 82967722

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid (CID 66190477) is 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid is CC(NCCCN=[N+]=[N-])(C(=O)O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid?
The InChIKey is JNFDECISIFAELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2/c1-12(11(19)20,16-5-2-6-17-18-15)9-4-3-8(14)7-10(9)13/h3-4,7,16H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid?
2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid has a molecular weight of 300.72 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid is sourced from PubChem (CID 66190477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).