4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine

C13H22F3NO — CID 64565589

IUPAC4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C13H22F3NO/c1-2-7-17-11(5-6-13(14,15)16)10-8-9-3-4-12(10)18-9/h9-12,17H,2-8H2,1H3
InChIKeyFFXUCYIEUHHTGN-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.26
Rot. Bonds6

About 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine

4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine (PubChem CID 64565589) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine
PubChem CID64565589
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C13H22F3NO/c1-2-7-17-11(5-6-13(14,15)16)10-8-9-3-4-12(10)18-9/h9-12,17H,2-8H2,1H3
InChIKeyFFXUCYIEUHHTGN-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine (CID 64565589) is 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1CC2CCC1O2.
What is the InChIKey of 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine?
The InChIKey is FFXUCYIEUHHTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-2-7-17-11(5-6-13(14,15)16)10-8-9-3-4-12(10)18-9/h9-12,17H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine?
4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine has a molecular weight of 265.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 64565589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).