2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile

C12H12F2N6 — CID 91044481

IUPAC2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2c(F)cc(N=[N+]=[N-])cc2F)CC1
InChIInChI=1S/C12H12F2N6/c13-10-7-9(17-18-16)8-11(14)12(10)20-5-3-19(2-1-15)4-6-20/h7-8H,2-6H2
InChIKeyHDRMAIGVNYDEEW-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.55
Rot. Bonds3

About 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile

2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile (PubChem CID 91044481) has the molecular formula C12H12F2N6 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile
PubChem CID91044481
Molecular FormulaC12H12F2N6
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2c(F)cc(N=[N+]=[N-])cc2F)CC1
InChIInChI=1S/C12H12F2N6/c13-10-7-9(17-18-16)8-11(14)12(10)20-5-3-19(2-1-15)4-6-20/h7-8H,2-6H2
InChIKeyHDRMAIGVNYDEEW-UHFFFAOYSA-N
XLogP2.55
TPSA79.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile (CID 91044481) is 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(c2c(F)cc(N=[N+]=[N-])cc2F)CC1.
What is the InChIKey of 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile?
The InChIKey is HDRMAIGVNYDEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N6/c13-10-7-9(17-18-16)8-11(14)12(10)20-5-3-19(2-1-15)4-6-20/h7-8H,2-6H2.
What are the key properties of 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile?
2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile has a molecular weight of 278.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 91044481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).