N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine

C22H21BrFNO — CID 2950554

IUPACN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCC(NCc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H21BrFNO/c1-16(18-5-3-2-4-6-18)25-14-19-13-20(23)9-12-22(19)26-15-17-7-10-21(24)11-8-17/h2-13,16,25H,14-15H2,1H3
InChIKeyRDNCVODJXOFVGK-UHFFFAOYSA-N
MW414.32 g/mol
LogP6.02
Rot. Bonds7

About N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine

N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine (PubChem CID 2950554) has the molecular formula C22H21BrFNO and a molecular weight of 414.32 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
PubChem CID2950554
Molecular FormulaC22H21BrFNO
Molecular Weight414.32 g/mol
Exact Mass413.08
IUPAC NameN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCC(NCc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H21BrFNO/c1-16(18-5-3-2-4-6-18)25-14-19-13-20(23)9-12-22(19)26-15-17-7-10-21(24)11-8-17/h2-13,16,25H,14-15H2,1H3
InChIKeyRDNCVODJXOFVGK-UHFFFAOYSA-N
XLogP6.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine (CID 2950554) is N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine is CC(NCc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The InChIKey is RDNCVODJXOFVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO/c1-16(18-5-3-2-4-6-18)25-14-19-13-20(23)9-12-22(19)26-15-17-7-10-21(24)11-8-17/h2-13,16,25H,14-15H2,1H3.
What are the key properties of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine has a molecular weight of 414.32 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 2950554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).