3-chloro-4-(3-fluoropropylsulfinyl)aniline

C9H11ClFNOS — CID 81181465

IUPAC3-chloro-4-(3-fluoropropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCF)c(Cl)c1
InChIInChI=1S/C9H11ClFNOS/c10-8-6-7(12)2-3-9(8)14(13)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyKDOYWVOPDQUFOA-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.39
Rot. Bonds4

About 3-chloro-4-(3-fluoropropylsulfinyl)aniline

3-chloro-4-(3-fluoropropylsulfinyl)aniline (PubChem CID 81181465) has the molecular formula C9H11ClFNOS and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-chloro-4-(3-fluoropropylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-fluoropropylsulfinyl)aniline
PubChem CID81181465
Molecular FormulaC9H11ClFNOS
Molecular Weight235.71 g/mol
Exact Mass235.02
IUPAC Name3-chloro-4-(3-fluoropropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCF)c(Cl)c1
InChIInChI=1S/C9H11ClFNOS/c10-8-6-7(12)2-3-9(8)14(13)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyKDOYWVOPDQUFOA-UHFFFAOYSA-N
XLogP2.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.39
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-(3-fluoropropylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(3-fluoropropylsulfinyl)aniline (CID 81181465) is 3-chloro-4-(3-fluoropropylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-fluoropropylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(3-fluoropropylsulfinyl)aniline is Nc1ccc(S(=O)CCCF)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-fluoropropylsulfinyl)aniline?
The InChIKey is KDOYWVOPDQUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNOS/c10-8-6-7(12)2-3-9(8)14(13)5-1-4-11/h2-3,6H,1,4-5,12H2.
What are the key properties of 3-chloro-4-(3-fluoropropylsulfinyl)aniline?
3-chloro-4-(3-fluoropropylsulfinyl)aniline has a molecular weight of 235.71 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-fluoropropylsulfinyl)aniline is sourced from PubChem (CID 81181465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).