4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid

C12H11F2N3O2 — CID 18444506

IUPAC4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid
SMILESN#Cc1c(F)ccc(F)c1N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H11F2N3O2/c13-9-1-2-10(14)11(8(9)7-15)16-3-5-17(6-4-16)12(18)19/h1-2H,3-6H2,(H,18,19)
InChIKeyBDZOHINEGZYYAY-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.64
Rot. Bonds1

About 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid

4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid (PubChem CID 18444506) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid
PubChem CID18444506
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid
SMILESN#Cc1c(F)ccc(F)c1N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H11F2N3O2/c13-9-1-2-10(14)11(8(9)7-15)16-3-5-17(6-4-16)12(18)19/h1-2H,3-6H2,(H,18,19)
InChIKeyBDZOHINEGZYYAY-UHFFFAOYSA-N
XLogP1.64
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid (CID 18444506) is 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid is N#Cc1c(F)ccc(F)c1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is BDZOHINEGZYYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-9-1-2-10(14)11(8(9)7-15)16-3-5-17(6-4-16)12(18)19/h1-2H,3-6H2,(H,18,19).
What are the key properties of 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid?
4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 18444506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).