N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C14H17FIN3O2 — CID 66101057

IUPACN-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(c1cc(F)c(I)cc1[N+](=O)[O-])C1CC2CCC(C1)N2
InChIInChI=1S/C14H17FIN3O2/c1-18(10-4-8-2-3-9(5-10)17-8)13-6-11(15)12(16)7-14(13)19(20)21/h6-10,17H,2-5H2,1H3
InChIKeyNDZPLPLOLMWPHW-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.06
Rot. Bonds3

About N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 66101057) has the molecular formula C14H17FIN3O2 and a molecular weight of 405.21 g/mol. Its IUPAC name is N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID66101057
Molecular FormulaC14H17FIN3O2
Molecular Weight405.21 g/mol
Exact Mass405.03
IUPAC NameN-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(c1cc(F)c(I)cc1[N+](=O)[O-])C1CC2CCC(C1)N2
InChIInChI=1S/C14H17FIN3O2/c1-18(10-4-8-2-3-9(5-10)17-8)13-6-11(15)12(16)7-14(13)19(20)21/h6-10,17H,2-5H2,1H3
InChIKeyNDZPLPLOLMWPHW-UHFFFAOYSA-N
XLogP3.06
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 66101057) is N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN(c1cc(F)c(I)cc1[N+](=O)[O-])C1CC2CCC(C1)N2.
What is the InChIKey of N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is NDZPLPLOLMWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FIN3O2/c1-18(10-4-8-2-3-9(5-10)17-8)13-6-11(15)12(16)7-14(13)19(20)21/h6-10,17H,2-5H2,1H3.
What are the key properties of N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 405.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 66101057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).