4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile

C16H19F2N3O2 — CID 170720901

IUPAC4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CC3(CCC2(F)F)OCCO3)c1
InChIInChI=1S/C16H19F2N3O2/c17-16(18)4-3-15(22-5-6-23-15)8-12(16)10-21-14-7-11(9-19)1-2-13(14)20/h1-2,7,12,21H,3-6,8,10,20H2
InChIKeyRTEIIKXVWBNSLC-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.73
Rot. Bonds3

About 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile

4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile (PubChem CID 170720901) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
PubChem CID170720901
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CC3(CCC2(F)F)OCCO3)c1
InChIInChI=1S/C16H19F2N3O2/c17-16(18)4-3-15(22-5-6-23-15)8-12(16)10-21-14-7-11(9-19)1-2-13(14)20/h1-2,7,12,21H,3-6,8,10,20H2
InChIKeyRTEIIKXVWBNSLC-UHFFFAOYSA-N
XLogP2.73
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile (CID 170720901) is 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile is N#Cc1ccc(N)c(NCC2CC3(CCC2(F)F)OCCO3)c1.
What is the InChIKey of 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
The InChIKey is RTEIIKXVWBNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c17-16(18)4-3-15(22-5-6-23-15)8-12(16)10-21-14-7-11(9-19)1-2-13(14)20/h1-2,7,12,21H,3-6,8,10,20H2.
What are the key properties of 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile has a molecular weight of 323.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile is sourced from PubChem (CID 170720901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).