3-chloro-4-(2-fluoroethylsulfinyl)aniline

C8H9ClFNOS — CID 81181717

IUPAC3-chloro-4-(2-fluoroethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCF)c(Cl)c1
InChIInChI=1S/C8H9ClFNOS/c9-7-5-6(11)1-2-8(7)13(12)4-3-10/h1-2,5H,3-4,11H2
InChIKeyKVLZUGPABZUKTM-UHFFFAOYSA-N
MW221.68 g/mol
LogP2.00
Rot. Bonds3

About 3-chloro-4-(2-fluoroethylsulfinyl)aniline

3-chloro-4-(2-fluoroethylsulfinyl)aniline (PubChem CID 81181717) has the molecular formula C8H9ClFNOS and a molecular weight of 221.68 g/mol. Its IUPAC name is 3-chloro-4-(2-fluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(2-fluoroethylsulfinyl)aniline
PubChem CID81181717
Molecular FormulaC8H9ClFNOS
Molecular Weight221.68 g/mol
Exact Mass221.01
IUPAC Name3-chloro-4-(2-fluoroethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCF)c(Cl)c1
InChIInChI=1S/C8H9ClFNOS/c9-7-5-6(11)1-2-8(7)13(12)4-3-10/h1-2,5H,3-4,11H2
InChIKeyKVLZUGPABZUKTM-UHFFFAOYSA-N
XLogP2.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 52.00
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 3-chloro-4-(2-fluoroethylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(2-fluoroethylsulfinyl)aniline (CID 81181717) is 3-chloro-4-(2-fluoroethylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(2-fluoroethylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(2-fluoroethylsulfinyl)aniline is Nc1ccc(S(=O)CCF)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-fluoroethylsulfinyl)aniline?
The InChIKey is KVLZUGPABZUKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNOS/c9-7-5-6(11)1-2-8(7)13(12)4-3-10/h1-2,5H,3-4,11H2.
What are the key properties of 3-chloro-4-(2-fluoroethylsulfinyl)aniline?
3-chloro-4-(2-fluoroethylsulfinyl)aniline has a molecular weight of 221.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-fluoroethylsulfinyl)aniline is sourced from PubChem (CID 81181717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).