8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine

C13H22F3NO — CID 113326956

IUPAC8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCCC(F)(F)F)C2CCCOC21
InChIInChI=1S/C13H22F3NO/c1-12(2)10(9-5-3-8-18-11(9)12)17-7-4-6-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyAVGGHWNSBMHNII-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.12
Rot. Bonds4

About 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 113326956) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID113326956
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCCC(F)(F)F)C2CCCOC21
InChIInChI=1S/C13H22F3NO/c1-12(2)10(9-5-3-8-18-11(9)12)17-7-4-6-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyAVGGHWNSBMHNII-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

8,8-Dimethyl-2-oxabicyclo(4.2.0)octan-7-amine
CID 54595224
2-(Difluoromethoxy)-7-propan-2-yl-6-azaspiro[3.5]nonane
CID 170771444
4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine
CID 62604640
N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine
CID 62605539
2-propan-2-yl-N-(3,3,3-trifluoropropyl)oxan-4-amine
CID 64102696
2-propan-2-yl-N-(2,2,2-trifluoroethyl)oxan-4-amine
CID 64106491
8,8-dimethyl-N-(3,3,3-trifluoropropyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862669
8,8-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862848
8,8-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862849
8,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863068
8,8-dimethyl-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863978
8,8-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865375

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine (CID 113326956) is 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCCCC(F)(F)F)C2CCCOC21.
What is the InChIKey of 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is AVGGHWNSBMHNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-12(2)10(9-5-3-8-18-11(9)12)17-7-4-6-13(14,15)16/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 265.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 113326956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).