2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol

C16H17F2NOS — CID 43673094

IUPAC2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol
SMILESCCC(Nc1ccc(SC(F)F)cc1)c1ccccc1O
InChIInChI=1S/C16H17F2NOS/c1-2-14(13-5-3-4-6-15(13)20)19-11-7-9-12(10-8-11)21-16(17)18/h3-10,14,16,19-20H,2H2,1H3
InChIKeyWRAGXZJOYMLPDD-UHFFFAOYSA-N
MW309.38 g/mol
LogP5.27
Rot. Bonds6

About 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol

2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol (PubChem CID 43673094) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol.

Molecular Properties

Compound Name2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol
PubChem CID43673094
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol
SMILESCCC(Nc1ccc(SC(F)F)cc1)c1ccccc1O
InChIInChI=1S/C16H17F2NOS/c1-2-14(13-5-3-4-6-15(13)20)19-11-7-9-12(10-8-11)21-16(17)18/h3-10,14,16,19-20H,2H2,1H3
InChIKeyWRAGXZJOYMLPDD-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol?
The IUPAC name of 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol (CID 43673094) is 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol.
What is the SMILES notation for 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol?
The canonical SMILES for 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol is CCC(Nc1ccc(SC(F)F)cc1)c1ccccc1O.
What is the InChIKey of 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol?
The InChIKey is WRAGXZJOYMLPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-2-14(13-5-3-4-6-15(13)20)19-11-7-9-12(10-8-11)21-16(17)18/h3-10,14,16,19-20H,2H2,1H3.
What are the key properties of 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol?
2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol has a molecular weight of 309.38 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol is sourced from PubChem (CID 43673094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).