1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine

C14H19FN3O4P — CID 176899858

IUPAC1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
SMILESCC1CN1P(=O)(O[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1)N1CC1C
InChIInChI=1S/C14H19FN3O4P/c1-9-7-16(9)23(21,17-8-10(17)2)22-11(3)12-4-5-14(18(19)20)13(15)6-12/h4-6,9-11H,7-8H2,1-3H3/t9?,10?,11-,16?,17?,23?/m0/s1
InChIKeyYTBZVRDTMKGJNP-RHPHHFODSA-N
MW343.30 g/mol
LogP3.33
Rot. Bonds6

About 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine

1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine (PubChem CID 176899858) has the molecular formula C14H19FN3O4P and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine.

Molecular Properties

Compound Name1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
PubChem CID176899858
Molecular FormulaC14H19FN3O4P
Molecular Weight343.30 g/mol
Exact Mass343.11
IUPAC Name1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
SMILESCC1CN1P(=O)(O[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1)N1CC1C
InChIInChI=1S/C14H19FN3O4P/c1-9-7-16(9)23(21,17-8-10(17)2)22-11(3)12-4-5-14(18(19)20)13(15)6-12/h4-6,9-11H,7-8H2,1-3H3/t9?,10?,11-,16?,17?,23?/m0/s1
InChIKeyYTBZVRDTMKGJNP-RHPHHFODSA-N
XLogP3.33
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine?
The IUPAC name of 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine (CID 176899858) is 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine.
What is the SMILES notation for 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine?
The canonical SMILES for 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine is CC1CN1P(=O)(O[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1)N1CC1C.
What is the InChIKey of 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine?
The InChIKey is YTBZVRDTMKGJNP-RHPHHFODSA-N. The full InChI is InChI=1S/C14H19FN3O4P/c1-9-7-16(9)23(21,17-8-10(17)2)22-11(3)12-4-5-14(18(19)20)13(15)6-12/h4-6,9-11H,7-8H2,1-3H3/t9?,10?,11-,16?,17?,23?/m0/s1.
What are the key properties of 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine?
1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine has a molecular weight of 343.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine is sourced from PubChem (CID 176899858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).