(1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

C11H13ClF3NOS — CID 104891262

IUPAC(1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCSC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3NOS/c1-7(16)8-2-3-10(9(12)6-8)17-4-5-18-11(13,14)15/h2-3,6-7H,4-5,16H2,1H3/t7-/m1/s1
InChIKeyIQIJTXFBQDSNQS-SSDOTTSWSA-N
MW299.75 g/mol
LogP3.99
Rot. Bonds5

About (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

(1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (PubChem CID 104891262) has the molecular formula C11H13ClF3NOS and a molecular weight of 299.75 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
PubChem CID104891262
Molecular FormulaC11H13ClF3NOS
Molecular Weight299.75 g/mol
Exact Mass299.04
IUPAC Name(1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCSC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3NOS/c1-7(16)8-2-3-10(9(12)6-8)17-4-5-18-11(13,14)15/h2-3,6-7H,4-5,16H2,1H3/t7-/m1/s1
InChIKeyIQIJTXFBQDSNQS-SSDOTTSWSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (CID 104891262) is (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is C[C@@H](N)c1ccc(OCCSC(F)(F)F)c(Cl)c1.
What is the InChIKey of (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The InChIKey is IQIJTXFBQDSNQS-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13ClF3NOS/c1-7(16)8-2-3-10(9(12)6-8)17-4-5-18-11(13,14)15/h2-3,6-7H,4-5,16H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
(1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine has a molecular weight of 299.75 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is sourced from PubChem (CID 104891262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).