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

C21H19BrFNO — CID 126126202

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1ccc(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C21H19BrFNO/c1-15-6-2-5-9-20(15)24-13-16-10-11-21(18(22)12-16)25-14-17-7-3-4-8-19(17)23/h2-12,24H,13-14H2,1H3
InChIKeyUFXSQCFTKDMDSV-UHFFFAOYSA-N
MW400.29 g/mol
LogP6.09
Rot. Bonds6

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

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126126202) has the molecular formula C21H19BrFNO and a molecular weight of 400.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126126202
Molecular FormulaC21H19BrFNO
Molecular Weight400.29 g/mol
Exact Mass399.06
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1ccc(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C21H19BrFNO/c1-15-6-2-5-9-20(15)24-13-16-10-11-21(18(22)12-16)25-14-17-7-3-4-8-19(17)23/h2-12,24H,13-14H2,1H3
InChIKeyUFXSQCFTKDMDSV-UHFFFAOYSA-N
XLogP6.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126123621
4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126213328
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118405
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dimethylaniline
CID 126128067
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126127933
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126121051
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N-[(4-bromo-3-methylphenyl)methyl]-2-methylaniline
CID 66472582
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126127091
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126120045

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126126202) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline is Cc1ccccc1NCc1ccc(OCc2ccccc2F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is UFXSQCFTKDMDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO/c1-15-6-2-5-9-20(15)24-13-16-10-11-21(18(22)12-16)25-14-17-7-3-4-8-19(17)23/h2-12,24H,13-14H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline has a molecular weight of 400.29 g/mol, XLogP of 6.09, 6 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]-2-methylaniline is sourced from PubChem (CID 126126202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).