3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C15H18FN3 — CID 54886164

IUPAC3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(Nc1cccc(F)c1)C2
InChIInChI=1S/C15H18FN3/c1-19-13-5-6-14(19)9-15(8-13,10-17)18-12-4-2-3-11(16)7-12/h2-4,7,13-14,18H,5-6,8-9H2,1H3
InChIKeyQIDHYRVYIZDLJV-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.76
Rot. Bonds2

About 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 54886164) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID54886164
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(Nc1cccc(F)c1)C2
InChIInChI=1S/C15H18FN3/c1-19-13-5-6-14(19)9-15(8-13,10-17)18-12-4-2-3-11(16)7-12/h2-4,7,13-14,18H,5-6,8-9H2,1H3
InChIKeyQIDHYRVYIZDLJV-UHFFFAOYSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 54886164) is 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1CC(C#N)(Nc1cccc(F)c1)C2.
What is the InChIKey of 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is QIDHYRVYIZDLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-19-13-5-6-14(19)9-15(8-13,10-17)18-12-4-2-3-11(16)7-12/h2-4,7,13-14,18H,5-6,8-9H2,1H3.
What are the key properties of 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 54886164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).