4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid

C12H12FN3O2 — CID 18760114

IUPAC4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid
SMILESN#Cc1ccc(N2CCN(C(=O)O)CC2)cc1F
InChIInChI=1S/C12H12FN3O2/c13-11-7-10(2-1-9(11)8-14)15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyRKCNTORJAJQBCN-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.50
Rot. Bonds1

About 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid

4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid (PubChem CID 18760114) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid
PubChem CID18760114
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid
SMILESN#Cc1ccc(N2CCN(C(=O)O)CC2)cc1F
InChIInChI=1S/C12H12FN3O2/c13-11-7-10(2-1-9(11)8-14)15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyRKCNTORJAJQBCN-UHFFFAOYSA-N
XLogP1.50
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid (CID 18760114) is 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid is N#Cc1ccc(N2CCN(C(=O)O)CC2)cc1F.
What is the InChIKey of 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is RKCNTORJAJQBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-11-7-10(2-1-9(11)8-14)15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6H2,(H,17,18).
What are the key properties of 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid?
4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 18760114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).