2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol

C9H10F3NOS — CID 43617387

IUPAC2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol
SMILESNc1ccc(SCCO)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NOS/c10-9(11,12)7-5-6(15-4-3-14)1-2-8(7)13/h1-2,5,14H,3-4,13H2
InChIKeyMBYABCIVROFMIM-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.37
Rot. Bonds3

About 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol

2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol (PubChem CID 43617387) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol
PubChem CID43617387
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol
SMILESNc1ccc(SCCO)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NOS/c10-9(11,12)7-5-6(15-4-3-14)1-2-8(7)13/h1-2,5,14H,3-4,13H2
InChIKeyMBYABCIVROFMIM-UHFFFAOYSA-N
XLogP2.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol?
The IUPAC name of 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol (CID 43617387) is 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol?
The canonical SMILES for 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol is Nc1ccc(SCCO)cc1C(F)(F)F.
What is the InChIKey of 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol?
The InChIKey is MBYABCIVROFMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c10-9(11,12)7-5-6(15-4-3-14)1-2-8(7)13/h1-2,5,14H,3-4,13H2.
What are the key properties of 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol?
2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol has a molecular weight of 237.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylethanol is sourced from PubChem (CID 43617387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).