4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine

C14H20FNO3S — CID 117485597

IUPAC4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine
SMILESCOc1ccc(CC2CCNCC2)c(F)c1S(C)(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-19-12-4-3-11(9-10-5-7-16-8-6-10)13(15)14(12)20(2,17)18/h3-4,10,16H,5-9H2,1-2H3
InChIKeyIUFYCMMKDQTEAX-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.78
Rot. Bonds4

About 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine

4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine (PubChem CID 117485597) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine
PubChem CID117485597
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine
SMILESCOc1ccc(CC2CCNCC2)c(F)c1S(C)(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-19-12-4-3-11(9-10-5-7-16-8-6-10)13(15)14(12)20(2,17)18/h3-4,10,16H,5-9H2,1-2H3
InChIKeyIUFYCMMKDQTEAX-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluoro-4-methoxy-3-methylsulfanylphenyl)methyl]piperidine
CID 117426953
4-[(3-fluoro-2,4-dimethoxyphenyl)methyl]piperidine
CID 117386375
4-[(3,4-dimethoxy-2-methylsulfanylphenyl)methyl]piperidine
CID 117451931
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)pyrrolidine
CID 117435702
O-[2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117412248
4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine
CID 117467494
2,4-difluoro-3-methylsulfonyl-6-(piperidin-4-ylmethyl)phenol
CID 117490642
4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidine
CID 117427876
2-methylsulfonyl-3-(piperidin-4-ylmethyl)phenol
CID 117426876
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386379
2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-N-methylethanamine
CID 117407280
4-[(3-ethyl-2,4-dimethoxyphenyl)methyl]piperidine
CID 117413527

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine (CID 117485597) is 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine is COc1ccc(CC2CCNCC2)c(F)c1S(C)(=O)=O.
What is the InChIKey of 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is IUFYCMMKDQTEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-19-12-4-3-11(9-10-5-7-16-8-6-10)13(15)14(12)20(2,17)18/h3-4,10,16H,5-9H2,1-2H3.
What are the key properties of 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine?
4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 301.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 117485597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).