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8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine

C13H16F3N3O — CID 66211939

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)8-4-1-5-9(18-8)19-11-10(17)7-3-2-6-20-12(7)11/h1,4-5,7,10-12H,2-3,6,17H2,(H,18,19)
InChIKeyKFZCIQUYTGHFIW-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.02
Rot. Bonds2

About 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66211939) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66211939
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)8-4-1-5-9(18-8)19-11-10(17)7-3-2-6-20-12(7)11/h1,4-5,7,10-12H,2-3,6,17H2,(H,18,19)
InChIKeyKFZCIQUYTGHFIW-UHFFFAOYSA-N
XLogP2.02
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66211939) is 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine is NC1C2CCCOC2C1Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is KFZCIQUYTGHFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)8-4-1-5-9(18-8)19-11-10(17)7-3-2-6-20-12(7)11/h1,4-5,7,10-12H,2-3,6,17H2,(H,18,19).
What are the key properties of 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 287.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[6-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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