N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline

C22H21BrFNO — CID 126123621

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
SMILESCCc1ccc(NCc2ccc(OCc3ccccc3F)c(Br)c2)cc1
InChIInChI=1S/C22H21BrFNO/c1-2-16-7-10-19(11-8-16)25-14-17-9-12-22(20(23)13-17)26-15-18-5-3-4-6-21(18)24/h3-13,25H,2,14-15H2,1H3
InChIKeyXIVRWDJLQZSREK-UHFFFAOYSA-N
MW414.32 g/mol
LogP6.34
Rot. Bonds7

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline (PubChem CID 126123621) has the molecular formula C22H21BrFNO and a molecular weight of 414.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
PubChem CID126123621
Molecular FormulaC22H21BrFNO
Molecular Weight414.32 g/mol
Exact Mass413.08
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
SMILESCCc1ccc(NCc2ccc(OCc3ccccc3F)c(Br)c2)cc1
InChIInChI=1S/C22H21BrFNO/c1-2-16-7-10-19(11-8-16)25-14-17-9-12-22(20(23)13-17)26-15-18-5-3-4-6-21(18)24/h3-13,25H,2,14-15H2,1H3
InChIKeyXIVRWDJLQZSREK-UHFFFAOYSA-N
XLogP6.34
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 ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126213328
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126119858
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126126202
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126127915
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126202114
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126116306
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126123361
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126127256
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126183458

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline (CID 126123621) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline is CCc1ccc(NCc2ccc(OCc3ccccc3F)c(Br)c2)cc1.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline?
The InChIKey is XIVRWDJLQZSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO/c1-2-16-7-10-19(11-8-16)25-14-17-9-12-22(20(23)13-17)26-15-18-5-3-4-6-21(18)24/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline has a molecular weight of 414.32 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline is sourced from PubChem (CID 126123621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).