6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane

C21H38F2N2 — CID 178125010

IUPAC6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCC(C)C12CC1CN(C)CC2F.CCC(C)C12CCN(C)CC1(F)C2
InChIInChI=1S/C11H20FN.C10H18FN/c1-4-9(2)10-5-6-13(3)8-11(10,12)7-10;1-7(2)10-4-8(10)5-12(3)6-9(10)11/h9H,4-8H2,1-3H3;7-9H,4-6H2,1-3H3
InChIKeyNLDRLKXPXIAPIY-UHFFFAOYSA-N
MW356.55 g/mol
LogP4.40
Rot. Bonds3

About 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane

6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane (PubChem CID 178125010) has the molecular formula C21H38F2N2 and a molecular weight of 356.55 g/mol. Its IUPAC name is 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane
PubChem CID178125010
Molecular FormulaC21H38F2N2
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Name6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCC(C)C12CC1CN(C)CC2F.CCC(C)C12CCN(C)CC1(F)C2
InChIInChI=1S/C11H20FN.C10H18FN/c1-4-9(2)10-5-6-13(3)8-11(10,12)7-10;1-7(2)10-4-8(10)5-12(3)6-9(10)11/h9H,4-8H2,1-3H3;7-9H,4-6H2,1-3H3
InChIKeyNLDRLKXPXIAPIY-UHFFFAOYSA-N
XLogP4.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane (CID 178125010) is 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane is CC(C)C12CC1CN(C)CC2F.CCC(C)C12CCN(C)CC1(F)C2.
What is the InChIKey of 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The InChIKey is NLDRLKXPXIAPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN.C10H18FN/c1-4-9(2)10-5-6-13(3)8-11(10,12)7-10;1-7(2)10-4-8(10)5-12(3)6-9(10)11/h9H,4-8H2,1-3H3;7-9H,4-6H2,1-3H3.
What are the key properties of 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane?
6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane has a molecular weight of 356.55 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-fluoro-3-methyl-3-azabicyclo[4.1.0]heptane;5-fluoro-3-methyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 178125010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).