3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol

C13H18F3NOS — CID 107525319

IUPAC3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSCC(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-9(6-18)7-19-8-12(17)10-4-2-3-5-11(10)13(14,15)16/h2-5,9,12,18H,6-8,17H2,1H3
InChIKeyQDPRVDOGYAYGGD-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.07
Rot. Bonds6

About 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol

3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 107525319) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol
PubChem CID107525319
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSCC(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-9(6-18)7-19-8-12(17)10-4-2-3-5-11(10)13(14,15)16/h2-5,9,12,18H,6-8,17H2,1H3
InChIKeyQDPRVDOGYAYGGD-UHFFFAOYSA-N
XLogP3.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163
2-amino-2-[2-(trifluoromethyl)phenyl]ethanol;methane
CID 160725618
2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 107763171
2-amino-2-[2-(2-fluoropropan-2-yl)phenyl]ethanol
CID 84667706
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]propane-1,3-diol
CID 65310633
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 107525321
3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105221
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol (CID 107525319) is 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSCC(N)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is QDPRVDOGYAYGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-9(6-18)7-19-8-12(17)10-4-2-3-5-11(10)13(14,15)16/h2-5,9,12,18H,6-8,17H2,1H3.
What are the key properties of 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol?
3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 293.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 107525319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).