2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid

C11H12ClFN4O2 — CID 114453718

IUPAC2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H12ClFN4O2/c12-8-4-7(5-9(13)6-8)10(11(18)19)15-2-1-3-16-17-14/h4-6,10,15H,1-3H2,(H,18,19)
InChIKeyYNMXPWUSKJKYTB-UHFFFAOYSA-N
MW286.69 g/mol
LogP2.89
Rot. Bonds7

About 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid

2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid (PubChem CID 114453718) has the molecular formula C11H12ClFN4O2 and a molecular weight of 286.69 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
PubChem CID114453718
Molecular FormulaC11H12ClFN4O2
Molecular Weight286.69 g/mol
Exact Mass286.06
IUPAC Name2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H12ClFN4O2/c12-8-4-7(5-9(13)6-8)10(11(18)19)15-2-1-3-16-17-14/h4-6,10,15H,1-3H2,(H,18,19)
InChIKeyYNMXPWUSKJKYTB-UHFFFAOYSA-N
XLogP2.89
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 52.89
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-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
CID 114453626
2-(3-azidopropylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189497
2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
CID 66190101
2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid
CID 114283036
2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81144933
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetic acid
CID 66190099
2-(2-azidoethylamino)-2-(3-fluorophenyl)acetic acid
CID 66190399
2-(2-azidoethylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843792
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903
methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
CID 106528993
2-(2-azidoethylamino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81436762
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid (CID 114453718) is 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid is [N-]=[N+]=NCCCNC(C(=O)O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid?
The InChIKey is YNMXPWUSKJKYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2/c12-8-4-7(5-9(13)6-8)10(11(18)19)15-2-1-3-16-17-14/h4-6,10,15H,1-3H2,(H,18,19).
What are the key properties of 2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid?
2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid has a molecular weight of 286.69 g/mol, XLogP of 2.89, 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-(3-chloro-5-fluorophenyl)acetic acid is sourced from PubChem (CID 114453718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).