2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline

C14H18FIN2O — CID 66101867

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline
SMILESNc1cc(I)c(F)cc1N1CCOC2CCCCC21
InChIInChI=1S/C14H18FIN2O/c15-9-7-13(11(17)8-10(9)16)18-5-6-19-14-4-2-1-3-12(14)18/h7-8,12,14H,1-6,17H2
InChIKeyQQIXBZUKTJQYPI-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.16
Rot. Bonds1

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline (PubChem CID 66101867) has the molecular formula C14H18FIN2O and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline
PubChem CID66101867
Molecular FormulaC14H18FIN2O
Molecular Weight376.21 g/mol
Exact Mass376.04
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline
SMILESNc1cc(I)c(F)cc1N1CCOC2CCCCC21
InChIInChI=1S/C14H18FIN2O/c15-9-7-13(11(17)8-10(9)16)18-5-6-19-14-4-2-1-3-12(14)18/h7-8,12,14H,1-6,17H2
InChIKeyQQIXBZUKTJQYPI-UHFFFAOYSA-N
XLogP3.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline (CID 66101867) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline is Nc1cc(I)c(F)cc1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline?
The InChIKey is QQIXBZUKTJQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FIN2O/c15-9-7-13(11(17)8-10(9)16)18-5-6-19-14-4-2-1-3-12(14)18/h7-8,12,14H,1-6,17H2.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline has a molecular weight of 376.21 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline is sourced from PubChem (CID 66101867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).