[(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine

C13H19F2N — CID 145337599

IUPAC[(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESNC[C@H]1C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@H]12
InChIInChI=1S/C13H19F2N/c14-13(15)5-9(6-13)1-8-2-10-4-11(7-16)12(10)3-8/h3,9-12H,1-2,4-7,16H2/t10-,11+,12-/m0/s1
InChIKeyRZFWOPYICQJNQL-TUAOUCFPSA-N
MW227.30 g/mol
LogP2.96
Rot. Bonds3

About [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine

[(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine (PubChem CID 145337599) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine.

Molecular Properties

Compound Name[(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
PubChem CID145337599
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESNC[C@H]1C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@H]12
InChIInChI=1S/C13H19F2N/c14-13(15)5-9(6-13)1-8-2-10-4-11(7-16)12(10)3-8/h3,9-12H,1-2,4-7,16H2/t10-,11+,12-/m0/s1
InChIKeyRZFWOPYICQJNQL-TUAOUCFPSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine 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 [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The IUPAC name of [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine (CID 145337599) is [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine.
What is the SMILES notation for [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The canonical SMILES for [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine is NC[C@H]1C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@H]12.
What is the InChIKey of [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The InChIKey is RZFWOPYICQJNQL-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H19F2N/c14-13(15)5-9(6-13)1-8-2-10-4-11(7-16)12(10)3-8/h3,9-12H,1-2,4-7,16H2/t10-,11+,12-/m0/s1.
What are the key properties of [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
[(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine has a molecular weight of 227.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine is sourced from PubChem (CID 145337599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).