2-chloro-5-(trifluoromethylsulfinyl)aniline

C7H5ClF3NOS — CID 158266588

IUPAC2-chloro-5-(trifluoromethylsulfinyl)aniline
SMILESNc1cc(S(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H5ClF3NOS/c8-5-2-1-4(3-6(5)12)14(13)7(9,10)11/h1-3H,12H2
InChIKeyGINCAKKCSBOHML-UHFFFAOYSA-N
MW243.64 g/mol
LogP2.55
Rot. Bonds1

About 2-chloro-5-(trifluoromethylsulfinyl)aniline

2-chloro-5-(trifluoromethylsulfinyl)aniline (PubChem CID 158266588) has the molecular formula C7H5ClF3NOS and a molecular weight of 243.64 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethylsulfinyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethylsulfinyl)aniline
PubChem CID158266588
Molecular FormulaC7H5ClF3NOS
Molecular Weight243.64 g/mol
Exact Mass242.97
IUPAC Name2-chloro-5-(trifluoromethylsulfinyl)aniline
SMILESNc1cc(S(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H5ClF3NOS/c8-5-2-1-4(3-6(5)12)14(13)7(9,10)11/h1-3H,12H2
InChIKeyGINCAKKCSBOHML-UHFFFAOYSA-N
XLogP2.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 52.55
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-(trifluoromethylsulfinyl)aniline?
The IUPAC name of 2-chloro-5-(trifluoromethylsulfinyl)aniline (CID 158266588) is 2-chloro-5-(trifluoromethylsulfinyl)aniline.
What is the SMILES notation for 2-chloro-5-(trifluoromethylsulfinyl)aniline?
The canonical SMILES for 2-chloro-5-(trifluoromethylsulfinyl)aniline is Nc1cc(S(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-(trifluoromethylsulfinyl)aniline?
The InChIKey is GINCAKKCSBOHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NOS/c8-5-2-1-4(3-6(5)12)14(13)7(9,10)11/h1-3H,12H2.
What are the key properties of 2-chloro-5-(trifluoromethylsulfinyl)aniline?
2-chloro-5-(trifluoromethylsulfinyl)aniline has a molecular weight of 243.64 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethylsulfinyl)aniline is sourced from PubChem (CID 158266588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).