1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine

C13H18FN3 — CID 43115487

IUPAC1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NC1CN2CCC1CC2
InChIInChI=1S/C13H18FN3/c14-10-1-2-12(11(15)7-10)16-13-8-17-5-3-9(13)4-6-17/h1-2,7,9,13,16H,3-6,8,15H2
InChIKeyLEVQPJZMROHLDS-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.91
Rot. Bonds2

About 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine

1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine (PubChem CID 43115487) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
PubChem CID43115487
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NC1CN2CCC1CC2
InChIInChI=1S/C13H18FN3/c14-10-1-2-12(11(15)7-10)16-13-8-17-5-3-9(13)4-6-17/h1-2,7,9,13,16H,3-6,8,15H2
InChIKeyLEVQPJZMROHLDS-UHFFFAOYSA-N
XLogP1.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine (CID 43115487) is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine is Nc1cc(F)ccc1NC1CN2CCC1CC2.
What is the InChIKey of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine?
The InChIKey is LEVQPJZMROHLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c14-10-1-2-12(11(15)7-10)16-13-8-17-5-3-9(13)4-6-17/h1-2,7,9,13,16H,3-6,8,15H2.
What are the key properties of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine?
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine has a molecular weight of 235.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 43115487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).