3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone

C9H12F2N2O — CID 71099540

IUPAC3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone
SMILESO=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIInChI=1S/C9H12F2N2O/c10-9(11)2-7(9)8(14)13-3-5-1-6(4-13)12-5/h5-7,12H,1-4H2
InChIKeyVXQLPXYMYHKASH-UHFFFAOYSA-N
MW202.20 g/mol
LogP0.21
Rot. Bonds1

About 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone

3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone (PubChem CID 71099540) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone
PubChem CID71099540
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone
SMILESO=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIInChI=1S/C9H12F2N2O/c10-9(11)2-7(9)8(14)13-3-5-1-6(4-13)12-5/h5-7,12H,1-4H2
InChIKeyVXQLPXYMYHKASH-UHFFFAOYSA-N
XLogP0.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone (CID 71099540) is 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone is O=C(C1CC1(F)F)N1CC2CC(C1)N2.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone?
The InChIKey is VXQLPXYMYHKASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c10-9(11)2-7(9)8(14)13-3-5-1-6(4-13)12-5/h5-7,12H,1-4H2.
What are the key properties of 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone?
3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone has a molecular weight of 202.20 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 71099540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).