7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C15H23F3N2O — CID 114948420

IUPAC7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C2OCCC2C1(N)CN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H23F3N2O/c1-13(2)12-11(5-8-21-12)14(13,19)9-20-6-3-10(4-7-20)15(16,17)18/h3,11-12H,4-9,19H2,1-2H3
InChIKeyBJNAEPZVXWSIAK-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.32
Rot. Bonds2

About 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 114948420) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID114948420
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C2OCCC2C1(N)CN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H23F3N2O/c1-13(2)12-11(5-8-21-12)14(13,19)9-20-6-3-10(4-7-20)15(16,17)18/h3,11-12H,4-9,19H2,1-2H3
InChIKeyBJNAEPZVXWSIAK-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 114948420) is 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C2OCCC2C1(N)CN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is BJNAEPZVXWSIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-13(2)12-11(5-8-21-12)14(13,19)9-20-6-3-10(4-7-20)15(16,17)18/h3,11-12H,4-9,19H2,1-2H3.
What are the key properties of 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 304.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-6-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 114948420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).