5-chloro-2-(3-fluoropropylsulfanyl)aniline

C9H11ClFNS — CID 81106860

IUPAC5-chloro-2-(3-fluoropropylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCCCF
InChIInChI=1S/C9H11ClFNS/c10-7-2-3-9(8(12)6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyVIHOQPWKFYREIO-UHFFFAOYSA-N
MW219.71 g/mol
LogP3.37
Rot. Bonds4

About 5-chloro-2-(3-fluoropropylsulfanyl)aniline

5-chloro-2-(3-fluoropropylsulfanyl)aniline (PubChem CID 81106860) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoropropylsulfanyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(3-fluoropropylsulfanyl)aniline
PubChem CID81106860
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name5-chloro-2-(3-fluoropropylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCCCF
InChIInChI=1S/C9H11ClFNS/c10-7-2-3-9(8(12)6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyVIHOQPWKFYREIO-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-chloro-2-(3-fluoropropylsulfanyl)aniline?
The IUPAC name of 5-chloro-2-(3-fluoropropylsulfanyl)aniline (CID 81106860) is 5-chloro-2-(3-fluoropropylsulfanyl)aniline.
What is the SMILES notation for 5-chloro-2-(3-fluoropropylsulfanyl)aniline?
The canonical SMILES for 5-chloro-2-(3-fluoropropylsulfanyl)aniline is Nc1cc(Cl)ccc1SCCCF.
What is the InChIKey of 5-chloro-2-(3-fluoropropylsulfanyl)aniline?
The InChIKey is VIHOQPWKFYREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNS/c10-7-2-3-9(8(12)6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2.
What are the key properties of 5-chloro-2-(3-fluoropropylsulfanyl)aniline?
5-chloro-2-(3-fluoropropylsulfanyl)aniline has a molecular weight of 219.71 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoropropylsulfanyl)aniline is sourced from PubChem (CID 81106860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).