1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol

C12H13F6NOS — CID 106429233

IUPAC1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
SMILESOC(CNCCSC(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6NOS/c13-11(14,15)9-3-1-2-8(6-9)10(20)7-19-4-5-21-12(16,17)18/h1-3,6,10,19-20H,4-5,7H2
InChIKeyGZLHUAWHUBGJJX-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.58
Rot. Bonds6

About 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol

1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol (PubChem CID 106429233) has the molecular formula C12H13F6NOS and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
PubChem CID106429233
Molecular FormulaC12H13F6NOS
Molecular Weight333.30 g/mol
Exact Mass333.06
IUPAC Name1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
SMILESOC(CNCCSC(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6NOS/c13-11(14,15)9-3-1-2-8(6-9)10(20)7-19-4-5-21-12(16,17)18/h1-3,6,10,19-20H,4-5,7H2
InChIKeyGZLHUAWHUBGJJX-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106221281
2-(2-butoxyethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 61171276
1-(4-fluorophenyl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 114187755
2-[3-(2-hydroxyethoxy)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106309771
2-(3-ethoxypropylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60901091
2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60969473
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
1-(2-fluorophenyl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 114187759
2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62791843
2-(furan-3-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115618244
2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
CID 30514
2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 80595597

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol (CID 106429233) is 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol is OC(CNCCSC(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol?
The InChIKey is GZLHUAWHUBGJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NOS/c13-11(14,15)9-3-1-2-8(6-9)10(20)7-19-4-5-21-12(16,17)18/h1-3,6,10,19-20H,4-5,7H2.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol?
1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol has a molecular weight of 333.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol is sourced from PubChem (CID 106429233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).