1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine

C16H15F3N3O4P — CID 156529999

IUPAC1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
SMILESO=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H15F3N3O4P/c17-16(18,19)15(26-27(25,20-7-8-20)21-9-10-21)13-5-6-14(22(23)24)12-4-2-1-3-11(12)13/h1-6,15H,7-10H2
InChIKeyRDMQXUKSDYQEMZ-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.11
Rot. Bonds6

About 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine (PubChem CID 156529999) has the molecular formula C16H15F3N3O4P and a molecular weight of 401.28 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
PubChem CID156529999
Molecular FormulaC16H15F3N3O4P
Molecular Weight401.28 g/mol
Exact Mass401.08
IUPAC Name1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
SMILESO=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H15F3N3O4P/c17-16(18,19)15(26-27(25,20-7-8-20)21-9-10-21)13-5-6-14(22(23)24)12-4-2-1-3-11(12)13/h1-6,15H,7-10H2
InChIKeyRDMQXUKSDYQEMZ-UHFFFAOYSA-N
XLogP4.11
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.11
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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Related Compounds

CID 174145471
CID 174145471
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 169306786
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135138883
(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
CID 163696387
6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
CID 167001923
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole
CID 167001763
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 164741305
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
CID 135133483

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine (CID 156529999) is 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine is O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
The InChIKey is RDMQXUKSDYQEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N3O4P/c17-16(18,19)15(26-27(25,20-7-8-20)21-9-10-21)13-5-6-14(22(23)24)12-4-2-1-3-11(12)13/h1-6,15H,7-10H2.
What are the key properties of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine has a molecular weight of 401.28 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 156529999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).