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

C18H20FNO4 — CID 175746367

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine
SMILESCOc1ccc(N2CC2c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H20FNO4/c1-21-15-6-5-12(9-13(15)19)20-10-14(20)11-7-16(22-2)18(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
InChIKeyZNQRBSVWWVMXDU-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.42
Rot. Bonds6

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

1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine (PubChem CID 175746367) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine
PubChem CID175746367
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine
SMILESCOc1ccc(N2CC2c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H20FNO4/c1-21-15-6-5-12(9-13(15)19)20-10-14(20)11-7-16(22-2)18(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
InChIKeyZNQRBSVWWVMXDU-UHFFFAOYSA-N
XLogP3.42
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine (CID 175746367) is 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine is COc1ccc(N2CC2c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine?
The InChIKey is ZNQRBSVWWVMXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-21-15-6-5-12(9-13(15)19)20-10-14(20)11-7-16(22-2)18(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine?
1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine has a molecular weight of 333.36 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)aziridine is sourced from PubChem (CID 175746367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).