7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C11H13F3N4O — CID 66211121

IUPAC7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O/c12-11(13,14)6-1-3-16-10(17-6)18-8-7(15)5-2-4-19-9(5)8/h1,3,5,7-9H,2,4,15H2,(H,16,17,18)
InChIKeyLMEZVSOSDPTFAE-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.02
Rot. Bonds2

About 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 66211121) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID66211121
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O/c12-11(13,14)6-1-3-16-10(17-6)18-8-7(15)5-2-4-19-9(5)8/h1,3,5,7-9H,2,4,15H2,(H,16,17,18)
InChIKeyLMEZVSOSDPTFAE-UHFFFAOYSA-N
XLogP1.02
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 66211121) is 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine is NC1C2CCOC2C1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is LMEZVSOSDPTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O/c12-11(13,14)6-1-3-16-10(17-6)18-8-7(15)5-2-4-19-9(5)8/h1,3,5,7-9H,2,4,15H2,(H,16,17,18).
What are the key properties of 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 274.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 66211121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).