3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

C12H14F4N2O2S — CID 63322882

IUPAC3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESNc1cc(F)cc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H14F4N2O2S/c13-9-4-10(17)6-11(5-9)21(19,20)18-3-1-2-8(7-18)12(14,15)16/h4-6,8H,1-3,7,17H2
InChIKeyJZSRKBOUJPIUNT-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.37
Rot. Bonds2

About 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 63322882) has the molecular formula C12H14F4N2O2S and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
PubChem CID63322882
Molecular FormulaC12H14F4N2O2S
Molecular Weight326.32 g/mol
Exact Mass326.07
IUPAC Name3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESNc1cc(F)cc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H14F4N2O2S/c13-9-4-10(17)6-11(5-9)21(19,20)18-3-1-2-8(7-18)12(14,15)16/h4-6,8H,1-3,7,17H2
InChIKeyJZSRKBOUJPIUNT-UHFFFAOYSA-N
XLogP2.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.37
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

4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 61126081
2-(trifluoromethyl)-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 170459185
methyl 1-(3-amino-5-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533410
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
(3S)-1-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)piperidine
CID 2082096
1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 61060723
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47006010
1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 70913404
(3R)-1-(3,5-difluorophenyl)sulfonylpiperidine-3-carboxamide
CID 94017405
[1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119968867
3-chloro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 64608278
1-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpyrazol-3-amine
CID 61125152

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (CID 63322882) is 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is Nc1cc(F)cc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is JZSRKBOUJPIUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O2S/c13-9-4-10(17)6-11(5-9)21(19,20)18-3-1-2-8(7-18)12(14,15)16/h4-6,8H,1-3,7,17H2.
What are the key properties of 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 326.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 63322882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).