6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol

C13H16ClF3N2O3S — CID 118540582

IUPAC6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C13H16ClF3N2O3S/c14-9-1-2-10(18)11(20)12(9)23(21,22)8-3-5-19(6-4-8)7-13(15,16)17/h1-2,8,20H,3-7,18H2
InChIKeyMIDJXLOVWRAPMX-UHFFFAOYSA-N
MW372.80 g/mol
LogP2.43
Rot. Bonds3

About 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol

6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol (PubChem CID 118540582) has the molecular formula C13H16ClF3N2O3S and a molecular weight of 372.80 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol
PubChem CID118540582
Molecular FormulaC13H16ClF3N2O3S
Molecular Weight372.80 g/mol
Exact Mass372.05
IUPAC Name6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C13H16ClF3N2O3S/c14-9-1-2-10(18)11(20)12(9)23(21,22)8-3-5-19(6-4-8)7-13(15,16)17/h1-2,8,20H,3-7,18H2
InChIKeyMIDJXLOVWRAPMX-UHFFFAOYSA-N
XLogP2.43
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol (CID 118540582) is 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol?
The InChIKey is MIDJXLOVWRAPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O3S/c14-9-1-2-10(18)11(20)12(9)23(21,22)8-3-5-19(6-4-8)7-13(15,16)17/h1-2,8,20H,3-7,18H2.
What are the key properties of 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol?
6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol has a molecular weight of 372.80 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenol is sourced from PubChem (CID 118540582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).