2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol

C13H18F3NOS — CID 178061352

IUPAC2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESCC(C)(C)SNC(CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-12(2,3)19-17-11(8-18)9-4-6-10(7-5-9)13(14,15)16/h4-7,11,17-18H,8H2,1-3H3
InChIKeyOTDDMUJGNAGZRL-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.78
Rot. Bonds4

About 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol

2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 178061352) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID178061352
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESCC(C)(C)SNC(CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-12(2,3)19-17-11(8-18)9-4-6-10(7-5-9)13(14,15)16/h4-7,11,17-18H,8H2,1-3H3
InChIKeyOTDDMUJGNAGZRL-UHFFFAOYSA-N
XLogP3.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanol
CID 111521938
(2R)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 46869838
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
2-(3-bromoanilino)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 61047867
2-[4-(2-fluoropropan-2-yl)phenyl]propan-1-ol
CID 117286451
N-ethyl-N',N'-dimethyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 79092627
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]butan-1-ol
CID 43207200
[3-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propyl]hydrazine
CID 105302324
3-amino-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 63215999
2-(4-tert-butylphenyl)-2-(propylamino)ethanol
CID 61054986
2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 65132708

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol (CID 178061352) is 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol is CC(C)(C)SNC(CO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is OTDDMUJGNAGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-12(2,3)19-17-11(8-18)9-4-6-10(7-5-9)13(14,15)16/h4-7,11,17-18H,8H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 293.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylamino)-2-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 178061352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).