N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine

C22H20BrF2NO2 — CID 66534663

IUPACN-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCOc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C22H20BrF2NO2/c1-27-21-10-17(13-26-12-15-6-8-18(24)9-7-15)19(23)11-22(21)28-14-16-4-2-3-5-20(16)25/h2-11,26H,12-14H2,1H3
InChIKeyGRXLREGAAVSVPM-UHFFFAOYSA-N
MW448.31 g/mol
LogP5.60
Rot. Bonds8

About N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine

N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 66534663) has the molecular formula C22H20BrF2NO2 and a molecular weight of 448.31 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
PubChem CID66534663
Molecular FormulaC22H20BrF2NO2
Molecular Weight448.31 g/mol
Exact Mass447.06
IUPAC NameN-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCOc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C22H20BrF2NO2/c1-27-21-10-17(13-26-12-15-6-8-18(24)9-7-15)19(23)11-22(21)28-14-16-4-2-3-5-20(16)25/h2-11,26H,12-14H2,1H3
InChIKeyGRXLREGAAVSVPM-UHFFFAOYSA-N
XLogP5.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
1-(4-fluorophenyl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17292737
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine
CID 66534705
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208030
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 66535002
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 66533150
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332601
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718772
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66532679

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine (CID 66534663) is N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine is COc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is GRXLREGAAVSVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2NO2/c1-27-21-10-17(13-26-12-15-6-8-18(24)9-7-15)19(23)11-22(21)28-14-16-4-2-3-5-20(16)25/h2-11,26H,12-14H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 448.31 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 66534663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).