7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C12H20F3NO2 — CID 64862960

IUPAC7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCOCC(F)(F)F)C2CCOC21
InChIInChI=1S/C12H20F3NO2/c1-11(2)9(8-3-5-18-10(8)11)16-4-6-17-7-12(13,14)15/h8-10,16H,3-7H2,1-2H3
InChIKeyAKQQRNDBVBFUJZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.97
Rot. Bonds5

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

7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64862960) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64862960
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCOCC(F)(F)F)C2CCOC21
InChIInChI=1S/C12H20F3NO2/c1-11(2)9(8-3-5-18-10(8)11)16-4-6-17-7-12(13,14)15/h8-10,16H,3-7H2,1-2H3
InChIKeyAKQQRNDBVBFUJZ-UHFFFAOYSA-N
XLogP1.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64862960) is 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCCOCC(F)(F)F)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is AKQQRNDBVBFUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-11(2)9(8-3-5-18-10(8)11)16-4-6-17-7-12(13,14)15/h8-10,16H,3-7H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 267.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64862960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).