2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine

C19H22FNO4 — CID 162666937

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine
SMILESCOc1ccc(C2C(c3cc(OC)c(OC)c(OC)c3)N2C)cc1F
InChIInChI=1S/C19H22FNO4/c1-21-17(11-6-7-14(22-2)13(20)8-11)18(21)12-9-15(23-3)19(25-5)16(10-12)24-4/h6-10,17-18H,1-5H3
InChIKeyRGRVJEZBSYCJHL-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.59
Rot. Bonds6

About 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine

2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine (PubChem CID 162666937) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine
PubChem CID162666937
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine
SMILESCOc1ccc(C2C(c3cc(OC)c(OC)c(OC)c3)N2C)cc1F
InChIInChI=1S/C19H22FNO4/c1-21-17(11-6-7-14(22-2)13(20)8-11)18(21)12-9-15(23-3)19(25-5)16(10-12)24-4/h6-10,17-18H,1-5H3
InChIKeyRGRVJEZBSYCJHL-UHFFFAOYSA-N
XLogP3.59
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
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)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine (CID 162666937) is 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine is COc1ccc(C2C(c3cc(OC)c(OC)c(OC)c3)N2C)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine?
The InChIKey is RGRVJEZBSYCJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-21-17(11-6-7-14(22-2)13(20)8-11)18(21)12-9-15(23-3)19(25-5)16(10-12)24-4/h6-10,17-18H,1-5H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine?
2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine has a molecular weight of 347.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)aziridine is sourced from PubChem (CID 162666937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).