8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C12H13F7N2 — CID 142154147

IUPAC8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1CC2CCC(C1)N2CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F7N2/c13-10(14,11(15,16)12(17,18)19)6-21-8-1-2-9(21)4-7(3-8)5-20/h7-9H,1-4,6H2
InChIKeyZFRMESOAKNDFGU-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.59
Rot. Bonds3

About 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 142154147) has the molecular formula C12H13F7N2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID142154147
Molecular FormulaC12H13F7N2
Molecular Weight318.24 g/mol
Exact Mass318.10
IUPAC Name8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1CC2CCC(C1)N2CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F7N2/c13-10(14,11(15,16)12(17,18)19)6-21-8-1-2-9(21)4-7(3-8)5-20/h7-9H,1-4,6H2
InChIKeyZFRMESOAKNDFGU-UHFFFAOYSA-N
XLogP3.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 142154147) is 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1CC2CCC(C1)N2CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is ZFRMESOAKNDFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F7N2/c13-10(14,11(15,16)12(17,18)19)6-21-8-1-2-9(21)4-7(3-8)5-20/h7-9H,1-4,6H2.
What are the key properties of 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 318.24 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,3,3,4,4,4-heptafluorobutyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 142154147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).