2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine

C18H20FNO4 — CID 162647476

IUPAC2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine
SMILESCOc1ccc(C2NC2c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H20FNO4/c1-21-13-6-5-10(7-12(13)19)16-17(20-16)11-8-14(22-2)18(24-4)15(9-11)23-3/h5-9,16-17,20H,1-4H3
InChIKeyZFHXIBCCYNBCKV-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.25
Rot. Bonds6

About 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine

2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine (PubChem CID 162647476) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine
PubChem CID162647476
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine
SMILESCOc1ccc(C2NC2c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H20FNO4/c1-21-13-6-5-10(7-12(13)19)16-17(20-16)11-8-14(22-2)18(24-4)15(9-11)23-3/h5-9,16-17,20H,1-4H3
InChIKeyZFHXIBCCYNBCKV-UHFFFAOYSA-N
XLogP3.25
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine (CID 162647476) is 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine is COc1ccc(C2NC2c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
The InChIKey is ZFHXIBCCYNBCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-21-13-6-5-10(7-12(13)19)16-17(20-16)11-8-14(22-2)18(24-4)15(9-11)23-3/h5-9,16-17,20H,1-4H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine has a molecular weight of 333.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine is sourced from PubChem (CID 162647476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).