1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine

C26H23BrF3NO2 — CID 146553866

IUPAC1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
SMILESCOc1cc(CN(Cc2ccc(C(F)(F)F)o2)Cc2c(C)ccc3ccccc23)ccc1Br
InChIInChI=1S/C26H23BrF3NO2/c1-17-7-9-19-5-3-4-6-21(19)22(17)16-31(14-18-8-11-23(27)24(13-18)32-2)15-20-10-12-25(33-20)26(28,29)30/h3-13H,14-16H2,1-2H3
InChIKeyLUTBUWJXUYGYMM-UHFFFAOYSA-N
MW518.37 g/mol
LogP7.73
Rot. Bonds7

About 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine

1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine (PubChem CID 146553866) has the molecular formula C26H23BrF3NO2 and a molecular weight of 518.37 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
PubChem CID146553866
Molecular FormulaC26H23BrF3NO2
Molecular Weight518.37 g/mol
Exact Mass517.09
IUPAC Name1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
SMILESCOc1cc(CN(Cc2ccc(C(F)(F)F)o2)Cc2c(C)ccc3ccccc23)ccc1Br
InChIInChI=1S/C26H23BrF3NO2/c1-17-7-9-19-5-3-4-6-21(19)22(17)16-31(14-18-8-11-23(27)24(13-18)32-2)15-20-10-12-25(33-20)26(28,29)30/h3-13H,14-16H2,1-2H3
InChIKeyLUTBUWJXUYGYMM-UHFFFAOYSA-N
XLogP7.73
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine (CID 146553866) is 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine is COc1cc(CN(Cc2ccc(C(F)(F)F)o2)Cc2c(C)ccc3ccccc23)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
The InChIKey is LUTBUWJXUYGYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF3NO2/c1-17-7-9-19-5-3-4-6-21(19)22(17)16-31(14-18-8-11-23(27)24(13-18)32-2)15-20-10-12-25(33-20)26(28,29)30/h3-13H,14-16H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine has a molecular weight of 518.37 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine is sourced from PubChem (CID 146553866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).