2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline

C12H18FNO2S — CID 81094247

IUPAC2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline
SMILESCCOC(CSc1cc(F)ccc1N)OCC
InChIInChI=1S/C12H18FNO2S/c1-3-15-12(16-4-2)8-17-11-7-9(13)5-6-10(11)14/h5-7,12H,3-4,8,14H2,1-2H3
InChIKeyPKTLEHSZJUBZAN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.90
Rot. Bonds7

About 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline

2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline (PubChem CID 81094247) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline
PubChem CID81094247
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline
SMILESCCOC(CSc1cc(F)ccc1N)OCC
InChIInChI=1S/C12H18FNO2S/c1-3-15-12(16-4-2)8-17-11-7-9(13)5-6-10(11)14/h5-7,12H,3-4,8,14H2,1-2H3
InChIKeyPKTLEHSZJUBZAN-UHFFFAOYSA-N
XLogP2.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline?
The IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline (CID 81094247) is 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline.
What is the SMILES notation for 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline?
The canonical SMILES for 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline is CCOC(CSc1cc(F)ccc1N)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline?
The InChIKey is PKTLEHSZJUBZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-3-15-12(16-4-2)8-17-11-7-9(13)5-6-10(11)14/h5-7,12H,3-4,8,14H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline?
2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline has a molecular weight of 259.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylsulfanyl)-4-fluoroaniline is sourced from PubChem (CID 81094247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).