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

C13H17BrF3NOS — CID 107342509

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NOS/c1-3-10(8-20-2)18-7-9-4-5-12(11(14)6-9)19-13(15,16)17/h4-6,10,18H,3,7-8H2,1-2H3
InChIKeyPXCPKJCCZSJLRZ-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.58
Rot. Bonds7

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

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 107342509) has the molecular formula C13H17BrF3NOS and a molecular weight of 372.25 g/mol. Its IUPAC name is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine
PubChem CID107342509
Molecular FormulaC13H17BrF3NOS
Molecular Weight372.25 g/mol
Exact Mass371.02
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NOS/c1-3-10(8-20-2)18-7-9-4-5-12(11(14)6-9)19-13(15,16)17/h4-6,10,18H,3,7-8H2,1-2H3
InChIKeyPXCPKJCCZSJLRZ-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899852
2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 107342451
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
CID 107342252
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900017
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342183

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine (CID 107342509) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is PXCPKJCCZSJLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NOS/c1-3-10(8-20-2)18-7-9-4-5-12(11(14)6-9)19-13(15,16)17/h4-6,10,18H,3,7-8H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 372.25 g/mol, XLogP of 4.58, 7 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]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 107342509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).