N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine

C14H19BrF3NOS — CID 116615095

IUPACN-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCCSC(F)(F)F
InChIInChI=1S/C14H19BrF3NOS/c1-13(2,3)19-9-10-5-4-6-11(15)12(10)20-7-8-21-14(16,17)18/h4-6,19H,7-9H2,1-3H3
InChIKeyXPGXSVNJFGOKGN-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.97
Rot. Bonds6

About N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 116615095) has the molecular formula C14H19BrF3NOS and a molecular weight of 386.28 g/mol. Its IUPAC name is N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID116615095
Molecular FormulaC14H19BrF3NOS
Molecular Weight386.28 g/mol
Exact Mass385.03
IUPAC NameN-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCCSC(F)(F)F
InChIInChI=1S/C14H19BrF3NOS/c1-13(2,3)19-9-10-5-4-6-11(15)12(10)20-7-8-21-14(16,17)18/h4-6,19H,7-9H2,1-3H3
InChIKeyXPGXSVNJFGOKGN-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
CID 116617144
N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615156
N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114471631
N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63059040
N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63774723
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
N-[[3-bromo-2-(2-ethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 82925959
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55192514
N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983268
N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116615190
N-[2-(2,6-dibromophenoxy)ethyl]-2-methylpropan-2-amine
CID 61385418

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 116615095) is N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(Br)c1OCCSC(F)(F)F.
What is the InChIKey of N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is XPGXSVNJFGOKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NOS/c1-13(2,3)19-9-10-5-4-6-11(15)12(10)20-7-8-21-14(16,17)18/h4-6,19H,7-9H2,1-3H3.
What are the key properties of N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 386.28 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 116615095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).