3-(difluoromethylsulfanyl)aniline

C7H7F2NS — CID 26596730

IUPAC3-(difluoromethylsulfanyl)aniline
SMILESNc1cccc(SC(F)F)c1
InChIInChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7H,10H2
InChIKeyQERJXWVRWIMFQE-UHFFFAOYSA-N
MW175.20 g/mol
LogP2.58
Rot. Bonds2

About 3-(difluoromethylsulfanyl)aniline

3-(difluoromethylsulfanyl)aniline (PubChem CID 26596730) has the molecular formula C7H7F2NS and a molecular weight of 175.20 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)aniline
PubChem CID26596730
Molecular FormulaC7H7F2NS
Molecular Weight175.20 g/mol
Exact Mass175.03
IUPAC Name3-(difluoromethylsulfanyl)aniline
SMILESNc1cccc(SC(F)F)c1
InChIInChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7H,10H2
InChIKeyQERJXWVRWIMFQE-UHFFFAOYSA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 52.58
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 3-(difluoromethylsulfanyl)aniline?
The IUPAC name of 3-(difluoromethylsulfanyl)aniline (CID 26596730) is 3-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-(difluoromethylsulfanyl)aniline?
The canonical SMILES for 3-(difluoromethylsulfanyl)aniline is Nc1cccc(SC(F)F)c1.
What is the InChIKey of 3-(difluoromethylsulfanyl)aniline?
The InChIKey is QERJXWVRWIMFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7H,10H2.
What are the key properties of 3-(difluoromethylsulfanyl)aniline?
3-(difluoromethylsulfanyl)aniline has a molecular weight of 175.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 26596730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).