N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine

C13H17FN2O — CID 104646650

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine
SMILESCC1(C)C(Nc2ccc(F)nc2)C2CCOC21
InChIInChI=1S/C13H17FN2O/c1-13(2)11(9-5-6-17-12(9)13)16-8-3-4-10(14)15-7-8/h3-4,7,9,11-12,16H,5-6H2,1-2H3
InChIKeyDNEVHXJIOLIZIX-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.45
Rot. Bonds2

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine (PubChem CID 104646650) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine
PubChem CID104646650
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine
SMILESCC1(C)C(Nc2ccc(F)nc2)C2CCOC21
InChIInChI=1S/C13H17FN2O/c1-13(2)11(9-5-6-17-12(9)13)16-8-3-4-10(14)15-7-8/h3-4,7,9,11-12,16H,5-6H2,1-2H3
InChIKeyDNEVHXJIOLIZIX-UHFFFAOYSA-N
XLogP2.45
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine 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 N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine (CID 104646650) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine is CC1(C)C(Nc2ccc(F)nc2)C2CCOC21.
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine?
The InChIKey is DNEVHXJIOLIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2)11(9-5-6-17-12(9)13)16-8-3-4-10(14)15-7-8/h3-4,7,9,11-12,16H,5-6H2,1-2H3.
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine has a molecular weight of 236.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-fluoropyridin-3-amine is sourced from PubChem (CID 104646650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).