N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C13H15F2N3O2 — CID 115507852

IUPACN-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NC1CCN2CCCC12
InChIInChI=1S/C13H15F2N3O2/c14-8-6-9(15)13(18(19)20)11(7-8)16-10-3-5-17-4-1-2-12(10)17/h6-7,10,12,16H,1-5H2
InChIKeyXPIVDNOXVIZNNG-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.52
Rot. Bonds3

About N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 115507852) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID115507852
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC NameN-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NC1CCN2CCCC12
InChIInChI=1S/C13H15F2N3O2/c14-8-6-9(15)13(18(19)20)11(7-8)16-10-3-5-17-4-1-2-12(10)17/h6-7,10,12,16H,1-5H2
InChIKeyXPIVDNOXVIZNNG-UHFFFAOYSA-N
XLogP2.52
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluoro-2-nitroanilino)cyclohexan-1-ol
CID 115507892
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
CID 115507795
N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853205
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
N-(2-chloro-4,6-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 83081941
N-(2,5-difluoro-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103584698
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 80805623
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115508041
N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115507980
4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
CID 82852777

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 115507852) is N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is O=[N+]([O-])c1c(F)cc(F)cc1NC1CCN2CCCC12.
What is the InChIKey of N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is XPIVDNOXVIZNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c14-8-6-9(15)13(18(19)20)11(7-8)16-10-3-5-17-4-1-2-12(10)17/h6-7,10,12,16H,1-5H2.
What are the key properties of N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 283.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 115507852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).