2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol

C9H9ClF3NOS — CID 50882540

IUPAC2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol
SMILESNc1cc(C(F)(F)F)c(SCCO)cc1Cl
InChIInChI=1S/C9H9ClF3NOS/c10-6-4-8(16-2-1-15)5(3-7(6)14)9(11,12)13/h3-4,15H,1-2,14H2
InChIKeyIRARMYFRVZUGPD-UHFFFAOYSA-N
MW271.69 g/mol
LogP3.03
Rot. Bonds3

About 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol

2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol (PubChem CID 50882540) has the molecular formula C9H9ClF3NOS and a molecular weight of 271.69 g/mol. Its IUPAC name is 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol
PubChem CID50882540
Molecular FormulaC9H9ClF3NOS
Molecular Weight271.69 g/mol
Exact Mass271.00
IUPAC Name2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol
SMILESNc1cc(C(F)(F)F)c(SCCO)cc1Cl
InChIInChI=1S/C9H9ClF3NOS/c10-6-4-8(16-2-1-15)5(3-7(6)14)9(11,12)13/h3-4,15H,1-2,14H2
InChIKeyIRARMYFRVZUGPD-UHFFFAOYSA-N
XLogP3.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 53.03
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-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol?
The IUPAC name of 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol (CID 50882540) is 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol?
The canonical SMILES for 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol is Nc1cc(C(F)(F)F)c(SCCO)cc1Cl.
What is the InChIKey of 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol?
The InChIKey is IRARMYFRVZUGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NOS/c10-6-4-8(16-2-1-15)5(3-7(6)14)9(11,12)13/h3-4,15H,1-2,14H2.
What are the key properties of 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol?
2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol has a molecular weight of 271.69 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-chloro-2-(trifluoromethyl)phenyl]sulfanylethanol is sourced from PubChem (CID 50882540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).