2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile

C12H13F2N3 — CID 171835918

IUPAC2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile
SMILESN#Cc1c(N)cccc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H13F2N3/c13-12(14)4-6-17(7-5-12)11-3-1-2-10(16)9(11)8-15/h1-3H,4-7,16H2
InChIKeyOCDGJXYEBIZZHV-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.38
Rot. Bonds1

About 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile

2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile (PubChem CID 171835918) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile
PubChem CID171835918
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile
SMILESN#Cc1c(N)cccc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H13F2N3/c13-12(14)4-6-17(7-5-12)11-3-1-2-10(16)9(11)8-15/h1-3H,4-7,16H2
InChIKeyOCDGJXYEBIZZHV-UHFFFAOYSA-N
XLogP2.38
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
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 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile (CID 171835918) is 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile is N#Cc1c(N)cccc1N1CCC(F)(F)CC1.
What is the InChIKey of 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile?
The InChIKey is OCDGJXYEBIZZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c13-12(14)4-6-17(7-5-12)11-3-1-2-10(16)9(11)8-15/h1-3H,4-7,16H2.
What are the key properties of 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile?
2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile has a molecular weight of 237.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile is sourced from PubChem (CID 171835918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).