6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C9H12F2N2 — CID 142643356

IUPAC6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CC(C#N)CC1C(F)(F)C2
InChIInChI=1S/C9H12F2N2/c1-13-7-2-6(5-12)3-8(13)9(10,11)4-7/h6-8H,2-4H2,1H3
InChIKeyVCNUMTLDQZLYCF-UHFFFAOYSA-N
MW186.20 g/mol
LogP1.63
Rot. Bonds

About 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 142643356) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID142643356
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CC(C#N)CC1C(F)(F)C2
InChIInChI=1S/C9H12F2N2/c1-13-7-2-6(5-12)3-8(13)9(10,11)4-7/h6-8H,2-4H2,1H3
InChIKeyVCNUMTLDQZLYCF-UHFFFAOYSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 142643356) is 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CC(C#N)CC1C(F)(F)C2.
What is the InChIKey of 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is VCNUMTLDQZLYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-13-7-2-6(5-12)3-8(13)9(10,11)4-7/h6-8H,2-4H2,1H3.
What are the key properties of 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 186.20 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 142643356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).