1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine

C33H33BrF6N2O4S — CID 157410696

IUPAC1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
SMILESCN(C)Cc1cc(Br)ccc1Oc1ccc(OC(F)(F)F)cc1.CSc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(CN(C)C)c1
InChIInChI=1S/C17H18F3NO2S.C16H15BrF3NO2/c1-21(2)11-12-10-15(24-3)8-9-16(12)22-13-4-6-14(7-5-13)23-17(18,19)20;1-21(2)10-11-9-12(17)3-8-15(11)22-13-4-6-14(7-5-13)23-16(18,19)20/h4-10H,11H2,1-3H3;3-9H,10H2,1-2H3
InChIKeyBOGFUHVRNUJGPF-UHFFFAOYSA-N
MW747.60 g/mol
LogP10.36
Rot. Bonds11

About 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine

1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine (PubChem CID 157410696) has the molecular formula C33H33BrF6N2O4S and a molecular weight of 747.60 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
PubChem CID157410696
Molecular FormulaC33H33BrF6N2O4S
Molecular Weight747.60 g/mol
Exact Mass746.12
IUPAC Name1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
SMILESCN(C)Cc1cc(Br)ccc1Oc1ccc(OC(F)(F)F)cc1.CSc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(CN(C)C)c1
InChIInChI=1S/C17H18F3NO2S.C16H15BrF3NO2/c1-21(2)11-12-10-15(24-3)8-9-16(12)22-13-4-6-14(7-5-13)23-17(18,19)20;1-21(2)10-11-9-12(17)3-8-15(11)22-13-4-6-14(7-5-13)23-16(18,19)20/h4-10H,11H2,1-3H3;3-9H,10H2,1-2H3
InChIKeyBOGFUHVRNUJGPF-UHFFFAOYSA-N
XLogP10.36
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.60
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine with MolForge

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Related Compounds

S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
CID 23378737
N,N-dimethyl-1-[5-methylsulfinyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
CID 18428719
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)
CID 159544925
4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene
CID 171814223
4-[(dimethylamino)methyl]-N-methyl-3-[4-(trifluoromethoxy)phenoxy]benzamide
CID 18428701
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
CID 11222497
5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 161031207
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;methanesulfonic acid
CID 11440104
1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170998648

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
The IUPAC name of 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine (CID 157410696) is 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine.
What is the SMILES notation for 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
The canonical SMILES for 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine is CN(C)Cc1cc(Br)ccc1Oc1ccc(OC(F)(F)F)cc1.CSc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(CN(C)C)c1.
What is the InChIKey of 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
The InChIKey is BOGFUHVRNUJGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S.C16H15BrF3NO2/c1-21(2)11-12-10-15(24-3)8-9-16(12)22-13-4-6-14(7-5-13)23-17(18,19)20;1-21(2)10-11-9-12(17)3-8-15(11)22-13-4-6-14(7-5-13)23-16(18,19)20/h4-10H,11H2,1-3H3;3-9H,10H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine has a molecular weight of 747.60 g/mol, XLogP of 10.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine is sourced from PubChem (CID 157410696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).