N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine

C12H15BrF3NOS — CID 107342475

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NOS/c1-8(19-2)6-17-7-9-3-4-11(10(13)5-9)18-12(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyDXXSGKSWFWQTAA-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.19
Rot. Bonds6

About N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 107342475) has the molecular formula C12H15BrF3NOS and a molecular weight of 358.22 g/mol. Its IUPAC name is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
PubChem CID107342475
Molecular FormulaC12H15BrF3NOS
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NOS/c1-8(19-2)6-17-7-9-3-4-11(10(13)5-9)18-12(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyDXXSGKSWFWQTAA-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757568
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine
CID 107342509
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 107342451
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
CID 107342366
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 107342350

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine (CID 107342475) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is DXXSGKSWFWQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NOS/c1-8(19-2)6-17-7-9-3-4-11(10(13)5-9)18-12(14,15)16/h3-5,8,17H,6-7H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 358.22 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 107342475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).