1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine

C12H15FN3O3P — CID 166057378

IUPAC1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine
SMILESO=[N+]([O-])c1ccc(CCP(=O)(N2CC2)N2CC2)cc1F
InChIInChI=1S/C12H15FN3O3P/c13-11-9-10(1-2-12(11)16(17)18)3-8-20(19,14-4-5-14)15-6-7-15/h1-2,9H,3-8H2
InChIKeyBXFRNNXZFKKIOL-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.10
Rot. Bonds6

About 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine

1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine (PubChem CID 166057378) has the molecular formula C12H15FN3O3P and a molecular weight of 299.24 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine
PubChem CID166057378
Molecular FormulaC12H15FN3O3P
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine
SMILESO=[N+]([O-])c1ccc(CCP(=O)(N2CC2)N2CC2)cc1F
InChIInChI=1S/C12H15FN3O3P/c13-11-9-10(1-2-12(11)16(17)18)3-8-20(19,14-4-5-14)15-6-7-15/h1-2,9H,3-8H2
InChIKeyBXFRNNXZFKKIOL-UHFFFAOYSA-N
XLogP2.10
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106325523
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
CID 83078219
[4-[(3-fluoro-4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81203095
2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513491
2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine
CID 176899861
2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683698
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
CID 81040864
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine (CID 166057378) is 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine is O=[N+]([O-])c1ccc(CCP(=O)(N2CC2)N2CC2)cc1F.
What is the InChIKey of 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine?
The InChIKey is BXFRNNXZFKKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN3O3P/c13-11-9-10(1-2-12(11)16(17)18)3-8-20(19,14-4-5-14)15-6-7-15/h1-2,9H,3-8H2.
What are the key properties of 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine?
1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine has a molecular weight of 299.24 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine is sourced from PubChem (CID 166057378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).