3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine

C13H18FNO3S — CID 117463652

IUPAC3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine
SMILESCOc1c(C2CCCNC2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C13H18FNO3S/c1-18-13-10(9-4-3-7-15-8-9)5-6-11(12(13)14)19(2,16)17/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyUEMSLLGABZFRPN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.70
Rot. Bonds3

About 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine

3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine (PubChem CID 117463652) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine
PubChem CID117463652
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine
SMILESCOc1c(C2CCCNC2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C13H18FNO3S/c1-18-13-10(9-4-3-7-15-8-9)5-6-11(12(13)14)19(2,16)17/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyUEMSLLGABZFRPN-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-difluoro-4-methylsulfonylphenyl)pyrrolidine
CID 117407174
2-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)morpholine
CID 117467306
3-(2-methoxy-4-methylsulfonylphenyl)piperidine
CID 117426853
3-(2,4-dimethoxy-3-methylsulfanylphenyl)piperidine
CID 117422244
3-(2-methylsulfonylphenyl)piperidine
CID 82388241
3-(4-methyl-2-methylsulfonylphenyl)piperidine
CID 117386774
2-methoxy-3-piperidin-3-ylaniline
CID 174616983
(3S)-3-(2,3-difluoro-4-methoxyphenyl)piperidine
CID 99945848
3-(3-bromo-2-methoxy-4-methylphenyl)piperidine
CID 115004613
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)pyrrolidine
CID 117435702
(3R)-3-(2,3-difluorophenyl)piperidine
CID 93478481
3-(5-chloro-3-methoxy-2,4-dimethylphenyl)piperidine
CID 117387979

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine?
The IUPAC name of 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine (CID 117463652) is 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine.
What is the SMILES notation for 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine?
The canonical SMILES for 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine is COc1c(C2CCCNC2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine?
The InChIKey is UEMSLLGABZFRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-18-13-10(9-4-3-7-15-8-9)5-6-11(12(13)14)19(2,16)17/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine?
3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine has a molecular weight of 287.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine is sourced from PubChem (CID 117463652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).