4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

C12H15F3N2O2S — CID 61126081

IUPAC4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)9-2-1-7-17(8-9)20(18,19)11-5-3-10(16)4-6-11/h3-6,9H,1-2,7-8,16H2
InChIKeyCRQPOJVPBOULCJ-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.23
Rot. Bonds2

About 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 61126081) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
PubChem CID61126081
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)9-2-1-7-17(8-9)20(18,19)11-5-3-10(16)4-6-11/h3-6,9H,1-2,7-8,16H2
InChIKeyCRQPOJVPBOULCJ-UHFFFAOYSA-N
XLogP2.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47006010
2-(trifluoromethyl)-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 170459185
3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 63322882
(3S)-1-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)piperidine
CID 2082096
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 122530637
(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
CID 6951914
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 1231349
1-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpyrazol-3-amine
CID 61125152
1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 70913404

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (CID 61126081) is 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is CRQPOJVPBOULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-12(14,15)9-2-1-7-17(8-9)20(18,19)11-5-3-10(16)4-6-11/h3-6,9H,1-2,7-8,16H2.
What are the key properties of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 308.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 61126081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).