3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline

C13H18BrFN2O3S — CID 79612824

IUPAC3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline
SMILESCS(=O)(=O)N1CCCC(COc2c(N)cc(F)cc2Br)C1
InChIInChI=1S/C13H18BrFN2O3S/c1-21(18,19)17-4-2-3-9(7-17)8-20-13-11(14)5-10(15)6-12(13)16/h5-6,9H,2-4,7-8,16H2,1H3
InChIKeyHYYOEQPNSSYTHF-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.22
Rot. Bonds4

About 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline

3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline (PubChem CID 79612824) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline
PubChem CID79612824
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline
SMILESCS(=O)(=O)N1CCCC(COc2c(N)cc(F)cc2Br)C1
InChIInChI=1S/C13H18BrFN2O3S/c1-21(18,19)17-4-2-3-9(7-17)8-20-13-11(14)5-10(15)6-12(13)16/h5-6,9H,2-4,7-8,16H2,1H3
InChIKeyHYYOEQPNSSYTHF-UHFFFAOYSA-N
XLogP2.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
CID 107284258
3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79609747
4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline
CID 79604451
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]pyridin-2-amine
CID 79604536
2-amino-3-[(1-methylsulfonylpiperidin-3-yl)methoxy]phenol
CID 114764358
3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
CID 103793518
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]cyclobutan-1-amine
CID 79610235
5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde
CID 79612879
5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
2-[4-[(1-methylsulfonylpiperidin-3-yl)methoxy]phenyl]ethanol
CID 107709460

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline?
The IUPAC name of 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline (CID 79612824) is 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline is CS(=O)(=O)N1CCCC(COc2c(N)cc(F)cc2Br)C1.
What is the InChIKey of 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline?
The InChIKey is HYYOEQPNSSYTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-21(18,19)17-4-2-3-9(7-17)8-20-13-11(14)5-10(15)6-12(13)16/h5-6,9H,2-4,7-8,16H2,1H3.
What are the key properties of 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline?
3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline has a molecular weight of 381.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline is sourced from PubChem (CID 79612824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).