3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol

C16H24F3NOS — CID 118588919

IUPAC3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol
SMILESCCCCCCC(N)C(O)(c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C16H24F3NOS/c1-3-4-5-6-7-14(20)15(21,16(17,18)19)12-8-10-13(22-2)11-9-12/h8-11,14,21H,3-7,20H2,1-2H3
InChIKeyYOTMEKFOHLQLSW-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.46
Rot. Bonds8

About 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol

3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol (PubChem CID 118588919) has the molecular formula C16H24F3NOS and a molecular weight of 335.44 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol
PubChem CID118588919
Molecular FormulaC16H24F3NOS
Molecular Weight335.44 g/mol
Exact Mass335.15
IUPAC Name3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol
SMILESCCCCCCC(N)C(O)(c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C16H24F3NOS/c1-3-4-5-6-7-14(20)15(21,16(17,18)19)12-8-10-13(22-2)11-9-12/h8-11,14,21H,3-7,20H2,1-2H3
InChIKeyYOTMEKFOHLQLSW-UHFFFAOYSA-N
XLogP4.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol?
The IUPAC name of 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol (CID 118588919) is 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol?
The canonical SMILES for 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol is CCCCCCC(N)C(O)(c1ccc(SC)cc1)C(F)(F)F.
What is the InChIKey of 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol?
The InChIKey is YOTMEKFOHLQLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NOS/c1-3-4-5-6-7-14(20)15(21,16(17,18)19)12-8-10-13(22-2)11-9-12/h8-11,14,21H,3-7,20H2,1-2H3.
What are the key properties of 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol?
3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol has a molecular weight of 335.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-2-(4-methylsulfanylphenyl)nonan-2-ol is sourced from PubChem (CID 118588919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).