2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline

C8H7ClF3NS — CID 175407446

IUPAC2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1cc(SC(F)C(F)F)ccc1Cl
InChIInChI=1S/C8H7ClF3NS/c9-5-2-1-4(3-6(5)13)14-8(12)7(10)11/h1-3,7-8H,13H2
InChIKeyQJLUNCHTILELBU-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.58
Rot. Bonds3

About 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline

2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 175407446) has the molecular formula C8H7ClF3NS and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline
PubChem CID175407446
Molecular FormulaC8H7ClF3NS
Molecular Weight241.67 g/mol
Exact Mass240.99
IUPAC Name2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1cc(SC(F)C(F)F)ccc1Cl
InChIInChI=1S/C8H7ClF3NS/c9-5-2-1-4(3-6(5)13)14-8(12)7(10)11/h1-3,7-8H,13H2
InChIKeyQJLUNCHTILELBU-UHFFFAOYSA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline (CID 175407446) is 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline is Nc1cc(SC(F)C(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is QJLUNCHTILELBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NS/c9-5-2-1-4(3-6(5)13)14-8(12)7(10)11/h1-3,7-8H,13H2.
What are the key properties of 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline?
2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 241.67 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 175407446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).