2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene

C11H18FN — CID 14115318

IUPAC2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC(C)CC1(C)C2C=CC(C2)N1F
InChIInChI=1S/C11H18FN/c1-8(2)7-11(3)9-4-5-10(6-9)13(11)12/h4-5,8-10H,6-7H2,1-3H3
InChIKeyQBFYLUZITFDIJL-UHFFFAOYSA-N
MW183.27 g/mol
LogP2.94
Rot. Bonds2

About 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene

2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 14115318) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID14115318
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC(C)CC1(C)C2C=CC(C2)N1F
InChIInChI=1S/C11H18FN/c1-8(2)7-11(3)9-4-5-10(6-9)13(11)12/h4-5,8-10H,6-7H2,1-3H3
InChIKeyQBFYLUZITFDIJL-UHFFFAOYSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene (CID 14115318) is 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene is CC(C)CC1(C)C2C=CC(C2)N1F.
What is the InChIKey of 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is QBFYLUZITFDIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN/c1-8(2)7-11(3)9-4-5-10(6-9)13(11)12/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene?
2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 183.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-3-(2-methylpropyl)-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 14115318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).