8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

C13H23F3N2O — CID 114947956

IUPAC8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C2OCCCC2C1(N)CNCCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-11(2)10-9(4-3-7-19-10)12(11,17)8-18-6-5-13(14,15)16/h9-10,18H,3-8,17H2,1-2H3
InChIKeyXIZMDHKJMARXIP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.06
Rot. Bonds4

About 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947956) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947956
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C2OCCCC2C1(N)CNCCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-11(2)10-9(4-3-7-19-10)12(11,17)8-18-6-5-13(14,15)16/h9-10,18H,3-8,17H2,1-2H3
InChIKeyXIZMDHKJMARXIP-UHFFFAOYSA-N
XLogP2.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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

Launch Full Analysis

Related Compounds

8,8-dimethyl-N-(3,3,3-trifluoropropyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862669
8,8-dimethyl-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863978
8,8-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 103786171
8,8-Dimethyl-7-[(4,4,4-trifluorobutan-2-ylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 105946209
8,8-dimethyl-N-[1-(trifluoromethyl)cyclopropyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 106209926
8,8-Dimethyl-7-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 106219148
8,8-Dimethyl-7-[(2,2,3,3-tetrafluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 106294005
8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 113326956
8,8-dimethyl-N-(2,2,3,3-tetrafluoropropyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 114168995
8,8-Dimethyl-7-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947344
8,8-Dimethyl-7-[(2,2,2-trifluoroethylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947441
7-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947717

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947956) is 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C2OCCCC2C1(N)CNCCC(F)(F)F.
What is the InChIKey of 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is XIZMDHKJMARXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-11(2)10-9(4-3-7-19-10)12(11,17)8-18-6-5-13(14,15)16/h9-10,18H,3-8,17H2,1-2H3.
What are the key properties of 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 280.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).