3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline

C14H20FN3 — CID 63151057

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline
SMILESNc1cc(F)cc(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C14H20FN3/c15-11-7-12(16)9-14(8-11)18-6-2-5-17-4-1-3-13(17)10-18/h7-9,13H,1-6,10,16H2
InChIKeyAFHIBBYVLLIOLE-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.08
Rot. Bonds1

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline (PubChem CID 63151057) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline
PubChem CID63151057
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline
SMILESNc1cc(F)cc(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C14H20FN3/c15-11-7-12(16)9-14(8-11)18-6-2-5-17-4-1-3-13(17)10-18/h7-9,13H,1-6,10,16H2
InChIKeyAFHIBBYVLLIOLE-UHFFFAOYSA-N
XLogP2.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
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 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline (CID 63151057) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline is Nc1cc(F)cc(N2CCCN3CCCC3C2)c1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline?
The InChIKey is AFHIBBYVLLIOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c15-11-7-12(16)9-14(8-11)18-6-2-5-17-4-1-3-13(17)10-18/h7-9,13H,1-6,10,16H2.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline has a molecular weight of 249.33 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoroaniline is sourced from PubChem (CID 63151057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).