7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C12H14F3N3O — CID 66211893

IUPAC7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)6-1-2-8(17-5-6)18-10-9(16)7-3-4-19-11(7)10/h1-2,5,7,9-11H,3-4,16H2,(H,17,18)
InChIKeyPIRSMMNNOWAHKQ-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.63
Rot. Bonds2

About 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 66211893) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID66211893
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)6-1-2-8(17-5-6)18-10-9(16)7-3-4-19-11(7)10/h1-2,5,7,9-11H,3-4,16H2,(H,17,18)
InChIKeyPIRSMMNNOWAHKQ-UHFFFAOYSA-N
XLogP1.63
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 66211893) is 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine is NC1C2CCOC2C1Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is PIRSMMNNOWAHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)6-1-2-8(17-5-6)18-10-9(16)7-3-4-19-11(7)10/h1-2,5,7,9-11H,3-4,16H2,(H,17,18).
What are the key properties of 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 273.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[5-(trifluoromethyl)-2-pyridinyl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 66211893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).