N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine

C16H23FN2 — CID 126583206

IUPACN-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine
SMILESCCCCNCC1=CN(C)C2=CC1/C=C\C(F)C=C2
InChIInChI=1S/C16H23FN2/c1-3-4-9-18-11-14-12-19(2)16-8-7-15(17)6-5-13(14)10-16/h5-8,10,12-13,15,18H,3-4,9,11H2,1-2H3/b6-5-,8-7?
InChIKeyAKNYSLHDQPUSCT-QAOMMZDPSA-N
MW262.37 g/mol
LogP3.17
Rot. Bonds5

About N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine

N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine (PubChem CID 126583206) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine
PubChem CID126583206
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC NameN-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine
SMILESCCCCNCC1=CN(C)C2=CC1/C=C\C(F)C=C2
InChIInChI=1S/C16H23FN2/c1-3-4-9-18-11-14-12-19(2)16-8-7-15(17)6-5-13(14)10-16/h5-8,10,12-13,15,18H,3-4,9,11H2,1-2H3/b6-5-,8-7?
InChIKeyAKNYSLHDQPUSCT-QAOMMZDPSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine?
The IUPAC name of N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine (CID 126583206) is N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine is CCCCNCC1=CN(C)C2=CC1/C=C\C(F)C=C2.
What is the InChIKey of N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine?
The InChIKey is AKNYSLHDQPUSCT-QAOMMZDPSA-N. The full InChI is InChI=1S/C16H23FN2/c1-3-4-9-18-11-14-12-19(2)16-8-7-15(17)6-5-13(14)10-16/h5-8,10,12-13,15,18H,3-4,9,11H2,1-2H3/b6-5-,8-7?.
What are the key properties of N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine?
N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine has a molecular weight of 262.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine is sourced from PubChem (CID 126583206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).