7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C13H22F3NO — CID 115517386

IUPAC7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCCCC(F)(F)F)C2CCOC21
InChIInChI=1S/C13H22F3NO/c1-12(2)10(9-5-8-18-11(9)12)17-7-4-3-6-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyTVCGIGPTSPCGCX-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.12
Rot. Bonds5

About 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 115517386) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID115517386
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCCCC(F)(F)F)C2CCOC21
InChIInChI=1S/C13H22F3NO/c1-12(2)10(9-5-8-18-11(9)12)17-7-4-3-6-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyTVCGIGPTSPCGCX-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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'}

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Related Compounds

N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride
CID 53621896
rac-(1R,5R,6S)-1-((tert-butoxy)methyl)-6-(trifluoromethyl)-3-azabicyclo(3.2.0)heptane hydrochloride
CID 165984355
N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 53621897
2,2-dimethyl-3-(2-methylpropoxy)-N-(3,3,3-trifluoropropyl)cyclobutan-1-amine
CID 64852163
2,2-dimethyl-3-(2-methylpropoxy)-N-(2,2,2-trifluoroethyl)cyclobutan-1-amine
CID 64853307
7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862960
3-ethoxy-N-(2,2,2-trifluoroethyl)spiro[3.4]octan-1-amine
CID 64863452
7,7-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863513
3-ethoxy-N-(3,3,3-trifluoropropyl)spiro[3.4]octan-1-amine
CID 64863866
7,7-dimethyl-N-(3,3,3-trifluoropropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864113
7,7-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864476
7,7-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864478

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 115517386) is 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCCCCC(F)(F)F)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is TVCGIGPTSPCGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-12(2)10(9-5-8-18-11(9)12)17-7-4-3-6-13(14,15)16/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 265.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 115517386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).