3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid

C11H9ClFN3O2 — CID 141386324

IUPAC3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid
SMILESN#Cc1cc(N)c(Cl)c(C2(F)CN(C(=O)O)C2)c1
InChIInChI=1S/C11H9ClFN3O2/c12-9-7(1-6(3-14)2-8(9)15)11(13)4-16(5-11)10(17)18/h1-2H,4-5,15H2,(H,17,18)
InChIKeyRNTGPLCCMXHBBT-UHFFFAOYSA-N
MW269.66 g/mol
LogP1.95
Rot. Bonds1

About 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid

3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid (PubChem CID 141386324) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid
PubChem CID141386324
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid
SMILESN#Cc1cc(N)c(Cl)c(C2(F)CN(C(=O)O)C2)c1
InChIInChI=1S/C11H9ClFN3O2/c12-9-7(1-6(3-14)2-8(9)15)11(13)4-16(5-11)10(17)18/h1-2H,4-5,15H2,(H,17,18)
InChIKeyRNTGPLCCMXHBBT-UHFFFAOYSA-N
XLogP1.95
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid?
The IUPAC name of 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid (CID 141386324) is 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid?
The canonical SMILES for 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid is N#Cc1cc(N)c(Cl)c(C2(F)CN(C(=O)O)C2)c1.
What is the InChIKey of 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid?
The InChIKey is RNTGPLCCMXHBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c12-9-7(1-6(3-14)2-8(9)15)11(13)4-16(5-11)10(17)18/h1-2H,4-5,15H2,(H,17,18).
What are the key properties of 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid?
3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid has a molecular weight of 269.66 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid is sourced from PubChem (CID 141386324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).