1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine

C12H15BrF3NOS — CID 116617144

IUPAC1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Br)c1OCCSC(F)(F)F
InChIInChI=1S/C12H15BrF3NOS/c1-8(17)7-9-3-2-4-10(13)11(9)18-5-6-19-12(14,15)16/h2-4,8H,5-7,17H2,1H3
InChIKeyDHEVXFAWQRXMTL-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.97
Rot. Bonds6

About 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine

1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine (PubChem CID 116617144) has the molecular formula C12H15BrF3NOS and a molecular weight of 358.22 g/mol. Its IUPAC name is 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
PubChem CID116617144
Molecular FormulaC12H15BrF3NOS
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC Name1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Br)c1OCCSC(F)(F)F
InChIInChI=1S/C12H15BrF3NOS/c1-8(17)7-9-3-2-4-10(13)11(9)18-5-6-19-12(14,15)16/h2-4,8H,5-7,17H2,1H3
InChIKeyDHEVXFAWQRXMTL-UHFFFAOYSA-N
XLogP3.97
TPSA35.25 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 ≤ 53.97
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
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
1-[3-bromo-2-(2-butoxyethoxy)phenyl]propan-2-amine
CID 61483612
2-[2-(2-aminopropyl)-6-bromophenoxy]acetonitrile
CID 61392513
1-[5-fluoro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
CID 107700941
1-[3-bromo-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]propan-2-amine
CID 115982350
[3-fluoro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615174
1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine
CID 113474040
1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115517719
2-[2-(2-aminopropyl)-6-bromophenoxy]-N,N-dimethylacetamide
CID 61392479
1-(3-bromo-2-propoxyphenyl)butan-2-amine
CID 61392389

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine (CID 116617144) is 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine is CC(N)Cc1cccc(Br)c1OCCSC(F)(F)F.
What is the InChIKey of 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine?
The InChIKey is DHEVXFAWQRXMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NOS/c1-8(17)7-9-3-2-4-10(13)11(9)18-5-6-19-12(14,15)16/h2-4,8H,5-7,17H2,1H3.
What are the key properties of 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine?
1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine has a molecular weight of 358.22 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine is sourced from PubChem (CID 116617144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).