2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol

C12H16F3NOS — CID 107525488

IUPAC2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol
SMILESCC(CO)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-8(6-17)18-7-11(16)9-2-4-10(5-3-9)12(13,14)15/h2-5,8,11,17H,6-7,16H2,1H3
InChIKeyLLUVJUAMKGWALL-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.82
Rot. Bonds5

About 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol

2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol (PubChem CID 107525488) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol
PubChem CID107525488
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol
SMILESCC(CO)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-8(6-17)18-7-11(16)9-2-4-10(5-3-9)12(13,14)15/h2-5,8,11,17H,6-7,16H2,1H3
InChIKeyLLUVJUAMKGWALL-UHFFFAOYSA-N
XLogP2.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol?
The IUPAC name of 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol (CID 107525488) is 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol is CC(CO)SCC(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol?
The InChIKey is LLUVJUAMKGWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-8(6-17)18-7-11(16)9-2-4-10(5-3-9)12(13,14)15/h2-5,8,11,17H,6-7,16H2,1H3.
What are the key properties of 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol?
2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol has a molecular weight of 279.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpropan-1-ol is sourced from PubChem (CID 107525488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).