1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine

C13H15BrF3NO3S — CID 3840038

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H15BrF3NO3S/c1-9-4-2-3-7-18(9)22(19,20)12-6-5-10(14)8-11(12)21-13(15,16)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyYXFSPSNCMRLHJN-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.91
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine (PubChem CID 3840038) has the molecular formula C13H15BrF3NO3S and a molecular weight of 402.23 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine
PubChem CID3840038
Molecular FormulaC13H15BrF3NO3S
Molecular Weight402.23 g/mol
Exact Mass400.99
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H15BrF3NO3S/c1-9-4-2-3-7-18(9)22(19,20)12-6-5-10(14)8-11(12)21-13(15,16)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyYXFSPSNCMRLHJN-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromophenyl)sulfonyl-2-methylpiperidine
CID 5025166
1-(5-bromo-2-methylphenyl)sulfonyl-2-methylpiperidine
CID 2873404
(2S)-1-(4-fluoro-2-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 870139
1-(2,4-dimethoxyphenyl)sulfonyl-2-methylpiperidine
CID 19682578
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 3775996
1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine
CID 116530001
(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 2239887
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-2-methylpiperidine
CID 66485991
N-(4-bromo-2-fluorophenyl)-2-methylpiperidine-1-sulfonamide
CID 43096857
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54882639
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
CID 113242607

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine (CID 3840038) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine is CC1CCCCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine?
The InChIKey is YXFSPSNCMRLHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3S/c1-9-4-2-3-7-18(9)22(19,20)12-6-5-10(14)8-11(12)21-13(15,16)17/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine has a molecular weight of 402.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-2-methylpiperidine is sourced from PubChem (CID 3840038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).