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

C15H24FN — CID 129304379

IUPAC[(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESCC[C@]1(CN)C[C@@H]2CC(CC3(F)CCC3)=C[C@@H]21
InChIInChI=1S/C15H24FN/c1-2-14(10-17)9-12-6-11(7-13(12)14)8-15(16)4-3-5-15/h7,12-13H,2-6,8-10,17H2,1H3/t12-,13-,14+/m0/s1
InChIKeyNQRCDVIRIFPDQL-MELADBBJSA-N
MW237.36 g/mol
LogP3.59
Rot. Bonds4

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

[(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine (PubChem CID 129304379) has the molecular formula C15H24FN and a molecular weight of 237.36 g/mol. Its IUPAC name is [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine.

Molecular Properties

Compound Name[(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
PubChem CID129304379
Molecular FormulaC15H24FN
Molecular Weight237.36 g/mol
Exact Mass237.19
IUPAC Name[(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESCC[C@]1(CN)C[C@@H]2CC(CC3(F)CCC3)=C[C@@H]21
InChIInChI=1S/C15H24FN/c1-2-14(10-17)9-12-6-11(7-13(12)14)8-15(16)4-3-5-15/h7,12-13H,2-6,8-10,17H2,1H3/t12-,13-,14+/m0/s1
InChIKeyNQRCDVIRIFPDQL-MELADBBJSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The IUPAC name of [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine (CID 129304379) is [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine.
What is the SMILES notation for [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The canonical SMILES for [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine is CC[C@]1(CN)C[C@@H]2CC(CC3(F)CCC3)=C[C@@H]21.
What is the InChIKey of [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The InChIKey is NQRCDVIRIFPDQL-MELADBBJSA-N. The full InChI is InChI=1S/C15H24FN/c1-2-14(10-17)9-12-6-11(7-13(12)14)8-15(16)4-3-5-15/h7,12-13H,2-6,8-10,17H2,1H3/t12-,13-,14+/m0/s1.
What are the key properties of [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
[(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine has a molecular weight of 237.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine is sourced from PubChem (CID 129304379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).