3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

C10H11ClF3NOS — CID 54961600

IUPAC3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCCOCC(F)(F)F
InChIInChI=1S/C10H11ClF3NOS/c11-7-2-1-3-8(15)9(7)17-5-4-16-6-10(12,13)14/h1-3H,4-6,15H2
InChIKeyVHPFFYTZPPKKIV-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.59
Rot. Bonds5

About 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (PubChem CID 54961600) has the molecular formula C10H11ClF3NOS and a molecular weight of 285.72 g/mol. Its IUPAC name is 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
PubChem CID54961600
Molecular FormulaC10H11ClF3NOS
Molecular Weight285.72 g/mol
Exact Mass285.02
IUPAC Name3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCCOCC(F)(F)F
InChIInChI=1S/C10H11ClF3NOS/c11-7-2-1-3-8(15)9(7)17-5-4-16-6-10(12,13)14/h1-3H,4-6,15H2
InChIKeyVHPFFYTZPPKKIV-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.59
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 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (CID 54961600) is 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is Nc1cccc(Cl)c1SCCOCC(F)(F)F.
What is the InChIKey of 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The InChIKey is VHPFFYTZPPKKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NOS/c11-7-2-1-3-8(15)9(7)17-5-4-16-6-10(12,13)14/h1-3H,4-6,15H2.
What are the key properties of 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline has a molecular weight of 285.72 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 54961600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).