6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C13H23F3N2O — CID 114947718

IUPAC6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCN(CC(F)(F)F)CC1(N)C2CCOC2C1(C)C
InChIInChI=1S/C13H23F3N2O/c1-4-18(8-13(14,15)16)7-12(17)9-5-6-19-10(9)11(12,2)3/h9-10H,4-8,17H2,1-3H3
InChIKeyCWAUYHDSUDYEPO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.01
Rot. Bonds4

About 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 114947718) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID114947718
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCN(CC(F)(F)F)CC1(N)C2CCOC2C1(C)C
InChIInChI=1S/C13H23F3N2O/c1-4-18(8-13(14,15)16)7-12(17)9-5-6-19-10(9)11(12,2)3/h9-10H,4-8,17H2,1-3H3
InChIKeyCWAUYHDSUDYEPO-UHFFFAOYSA-N
XLogP2.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 114947718) is 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCN(CC(F)(F)F)CC1(N)C2CCOC2C1(C)C.
What is the InChIKey of 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is CWAUYHDSUDYEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-4-18(8-13(14,15)16)7-12(17)9-5-6-19-10(9)11(12,2)3/h9-10H,4-8,17H2,1-3H3.
What are the key properties of 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 280.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 114947718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).