1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol

C12H15BrF3NO2S — CID 106429304

IUPAC1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
SMILESOC(CNCCSC(F)(F)F)COc1cccc(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c13-9-2-1-3-11(6-9)19-8-10(18)7-17-4-5-20-12(14,15)16/h1-3,6,10,17-18H,4-5,7-8H2
InChIKeyYBDKAQMCMQUPNR-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.03
Rot. Bonds8

About 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol

1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol (PubChem CID 106429304) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
PubChem CID106429304
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC Name1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
SMILESOC(CNCCSC(F)(F)F)COc1cccc(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c13-9-2-1-3-11(6-9)19-8-10(18)7-17-4-5-20-12(14,15)16/h1-3,6,10,17-18H,4-5,7-8H2
InChIKeyYBDKAQMCMQUPNR-UHFFFAOYSA-N
XLogP3.03
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 60729322
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1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
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CID 60658614
3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
1-(3-bromophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60632931
1-(3-bromophenoxy)-3-[3-(cyclopropylmethoxy)propylamino]propan-2-ol
CID 103603711
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63964669
1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
CID 115454685
(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol
CID 2106525

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol (CID 106429304) is 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol is OC(CNCCSC(F)(F)F)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The InChIKey is YBDKAQMCMQUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c13-9-2-1-3-11(6-9)19-8-10(18)7-17-4-5-20-12(14,15)16/h1-3,6,10,17-18H,4-5,7-8H2.
What are the key properties of 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol has a molecular weight of 374.22 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol is sourced from PubChem (CID 106429304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).