4-(difluoromethylsulfinyl)aniline

C7H7F2NOS — CID 3580079

IUPAC4-(difluoromethylsulfinyl)aniline
SMILESNc1ccc(S(=O)C(F)F)cc1
InChIInChI=1S/C7H7F2NOS/c8-7(9)12(11)6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKeyUZTPYPWZQDZXCR-UHFFFAOYSA-N
MW191.20 g/mol
LogP1.60
Rot. Bonds2

About 4-(difluoromethylsulfinyl)aniline

4-(difluoromethylsulfinyl)aniline (PubChem CID 3580079) has the molecular formula C7H7F2NOS and a molecular weight of 191.20 g/mol. Its IUPAC name is 4-(difluoromethylsulfinyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfinyl)aniline
PubChem CID3580079
Molecular FormulaC7H7F2NOS
Molecular Weight191.20 g/mol
Exact Mass191.02
IUPAC Name4-(difluoromethylsulfinyl)aniline
SMILESNc1ccc(S(=O)C(F)F)cc1
InChIInChI=1S/C7H7F2NOS/c8-7(9)12(11)6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKeyUZTPYPWZQDZXCR-UHFFFAOYSA-N
XLogP1.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 51.60
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 4-(difluoromethylsulfinyl)aniline?
The IUPAC name of 4-(difluoromethylsulfinyl)aniline (CID 3580079) is 4-(difluoromethylsulfinyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfinyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfinyl)aniline is Nc1ccc(S(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfinyl)aniline?
The InChIKey is UZTPYPWZQDZXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NOS/c8-7(9)12(11)6-3-1-5(10)2-4-6/h1-4,7H,10H2.
What are the key properties of 4-(difluoromethylsulfinyl)aniline?
4-(difluoromethylsulfinyl)aniline has a molecular weight of 191.20 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfinyl)aniline is sourced from PubChem (CID 3580079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).