3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride

C8H10ClF2NO2S — CID 71758162

IUPAC3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride
SMILESCS(=O)(=O)c1ccc(N)cc1C(F)F.Cl
InChIInChI=1S/C8H9F2NO2S.ClH/c1-14(12,13)7-3-2-5(11)4-6(7)8(9)10;/h2-4,8H,11H2,1H3;1H
InChIKeyPUHLFMAJQACXFX-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.03
Rot. Bonds2

About 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride

3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride (PubChem CID 71758162) has the molecular formula C8H10ClF2NO2S and a molecular weight of 257.69 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride
PubChem CID71758162
Molecular FormulaC8H10ClF2NO2S
Molecular Weight257.69 g/mol
Exact Mass257.01
IUPAC Name3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride
SMILESCS(=O)(=O)c1ccc(N)cc1C(F)F.Cl
InChIInChI=1S/C8H9F2NO2S.ClH/c1-14(12,13)7-3-2-5(11)4-6(7)8(9)10;/h2-4,8H,11H2,1H3;1H
InChIKeyPUHLFMAJQACXFX-UHFFFAOYSA-N
XLogP2.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride?
The IUPAC name of 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride (CID 71758162) is 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride.
What is the SMILES notation for 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride?
The canonical SMILES for 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride is CS(=O)(=O)c1ccc(N)cc1C(F)F.Cl.
What is the InChIKey of 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride?
The InChIKey is PUHLFMAJQACXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2S.ClH/c1-14(12,13)7-3-2-5(11)4-6(7)8(9)10;/h2-4,8H,11H2,1H3;1H.
What are the key properties of 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride?
3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride has a molecular weight of 257.69 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methylsulfonylaniline;hydrochloride is sourced from PubChem (CID 71758162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).