2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine

C24H24F2N2O2 — CID 10811519

IUPAC2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine
SMILESFc1ccc(C(OCCNCC2CNc3ccccc3O2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24F2N2O2/c25-19-9-5-17(6-10-19)24(18-7-11-20(26)12-8-18)29-14-13-27-15-21-16-28-22-3-1-2-4-23(22)30-21/h1-12,21,24,27-28H,13-16H2
InChIKeyUIAPPCZOIGGXLT-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.53
Rot. Bonds8

About 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine

2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine (PubChem CID 10811519) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine
PubChem CID10811519
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Name2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine
SMILESFc1ccc(C(OCCNCC2CNc3ccccc3O2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24F2N2O2/c25-19-9-5-17(6-10-19)24(18-7-11-20(26)12-8-18)29-14-13-27-15-21-16-28-22-3-1-2-4-23(22)30-21/h1-12,21,24,27-28H,13-16H2
InChIKeyUIAPPCZOIGGXLT-UHFFFAOYSA-N
XLogP4.53
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine?
The IUPAC name of 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine (CID 10811519) is 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine is Fc1ccc(C(OCCNCC2CNc3ccccc3O2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine?
The InChIKey is UIAPPCZOIGGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c25-19-9-5-17(6-10-19)24(18-7-11-20(26)12-8-18)29-14-13-27-15-21-16-28-22-3-1-2-4-23(22)30-21/h1-12,21,24,27-28H,13-16H2.
What are the key properties of 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine?
2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine has a molecular weight of 410.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine is sourced from PubChem (CID 10811519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).