4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline

C9H9ClF3NOS — CID 79134444

IUPAC4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(Cl)c(SCCOC(F)(F)F)c1
InChIInChI=1S/C9H9ClF3NOS/c10-7-2-1-6(14)5-8(7)16-4-3-15-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyIZWLBCDQJWOOOL-UHFFFAOYSA-N
MW271.69 g/mol
LogP3.55
Rot. Bonds4

About 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline

4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline (PubChem CID 79134444) has the molecular formula C9H9ClF3NOS and a molecular weight of 271.69 g/mol. Its IUPAC name is 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline
PubChem CID79134444
Molecular FormulaC9H9ClF3NOS
Molecular Weight271.69 g/mol
Exact Mass271.00
IUPAC Name4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(Cl)c(SCCOC(F)(F)F)c1
InChIInChI=1S/C9H9ClF3NOS/c10-7-2-1-6(14)5-8(7)16-4-3-15-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyIZWLBCDQJWOOOL-UHFFFAOYSA-N
XLogP3.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline (CID 79134444) is 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline is Nc1ccc(Cl)c(SCCOC(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The InChIKey is IZWLBCDQJWOOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NOS/c10-7-2-1-6(14)5-8(7)16-4-3-15-9(11,12)13/h1-2,5H,3-4,14H2.
What are the key properties of 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline has a molecular weight of 271.69 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79134444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).