2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine

C30H28F4N2O2 — CID 67810816

IUPAC2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine
SMILESFc1cccc(CNCCOc2ccc(-c3ccc(OCCNCc4cccc(F)c4)c(F)c3)cc2F)c1
InChIInChI=1S/C30H28F4N2O2/c31-25-5-1-3-21(15-25)19-35-11-13-37-29-9-7-23(17-27(29)33)24-8-10-30(28(34)18-24)38-14-12-36-20-22-4-2-6-26(32)16-22/h1-10,15-18,35-36H,11-14,19-20H2
InChIKeyQCDCYAAVDOYWQM-UHFFFAOYSA-N
MW524.56 g/mol
LogP6.25
Rot. Bonds13

About 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine

2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine (PubChem CID 67810816) has the molecular formula C30H28F4N2O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine
PubChem CID67810816
Molecular FormulaC30H28F4N2O2
Molecular Weight524.56 g/mol
Exact Mass524.21
IUPAC Name2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine
SMILESFc1cccc(CNCCOc2ccc(-c3ccc(OCCNCc4cccc(F)c4)c(F)c3)cc2F)c1
InChIInChI=1S/C30H28F4N2O2/c31-25-5-1-3-21(15-25)19-35-11-13-37-29-9-7-23(17-27(29)33)24-8-10-30(28(34)18-24)38-14-12-36-20-22-4-2-6-26(32)16-22/h1-10,15-18,35-36H,11-14,19-20H2
InChIKeyQCDCYAAVDOYWQM-UHFFFAOYSA-N
XLogP6.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.25
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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Related Compounds

N-benzyl-2-(2,5-difluorophenoxy)ethanamine
CID 63273196
4-[3-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]benzamide
CID 58276753
N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 61031608
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39362846
2-fluoro-4-[4-(3-fluorophenyl)phenyl]-1-phenylmethoxybenzene
CID 54485852
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
2-(2,4-difluorophenoxy)-N-(furan-2-ylmethyl)ethanamine
CID 62573014
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255
N-[[2-[(3-fluorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62757699

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine (CID 67810816) is 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine is Fc1cccc(CNCCOc2ccc(-c3ccc(OCCNCc4cccc(F)c4)c(F)c3)cc2F)c1.
What is the InChIKey of 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine?
The InChIKey is QCDCYAAVDOYWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O2/c31-25-5-1-3-21(15-25)19-35-11-13-37-29-9-7-23(17-27(29)33)24-8-10-30(28(34)18-24)38-14-12-36-20-22-4-2-6-26(32)16-22/h1-10,15-18,35-36H,11-14,19-20H2.
What are the key properties of 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine?
2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine has a molecular weight of 524.56 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 67810816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).