2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline

C9H11ClFNS — CID 166768440

IUPAC2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline
SMILESCSC(C)Nc1ccc(F)cc1Cl
InChIInChI=1S/C9H11ClFNS/c1-6(13-2)12-9-4-3-7(11)5-8(9)10/h3-6,12H,1-2H3
InChIKeyZAZYZELOIRVIGG-UHFFFAOYSA-N
MW219.71 g/mol
LogP3.60
Rot. Bonds3

About 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline

2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline (PubChem CID 166768440) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline
PubChem CID166768440
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline
SMILESCSC(C)Nc1ccc(F)cc1Cl
InChIInChI=1S/C9H11ClFNS/c1-6(13-2)12-9-4-3-7(11)5-8(9)10/h3-6,12H,1-2H3
InChIKeyZAZYZELOIRVIGG-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline?
The IUPAC name of 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline (CID 166768440) is 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline is CSC(C)Nc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline?
The InChIKey is ZAZYZELOIRVIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNS/c1-6(13-2)12-9-4-3-7(11)5-8(9)10/h3-6,12H,1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline?
2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline has a molecular weight of 219.71 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(1-methylsulfanylethyl)aniline is sourced from PubChem (CID 166768440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).