4-fluoro-4-(methylsulfonylmethyl)azepane

C8H16FNO2S — CID 84677097

IUPAC4-fluoro-4-(methylsulfonylmethyl)azepane
SMILESCS(=O)(=O)CC1(F)CCCNCC1
InChIInChI=1S/C8H16FNO2S/c1-13(11,12)7-8(9)3-2-5-10-6-4-8/h10H,2-7H2,1H3
InChIKeyXJNQOLBJSPDQQA-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.51
Rot. Bonds2

About 4-fluoro-4-(methylsulfonylmethyl)azepane

4-fluoro-4-(methylsulfonylmethyl)azepane (PubChem CID 84677097) has the molecular formula C8H16FNO2S and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-fluoro-4-(methylsulfonylmethyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(methylsulfonylmethyl)azepane
PubChem CID84677097
Molecular FormulaC8H16FNO2S
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Name4-fluoro-4-(methylsulfonylmethyl)azepane
SMILESCS(=O)(=O)CC1(F)CCCNCC1
InChIInChI=1S/C8H16FNO2S/c1-13(11,12)7-8(9)3-2-5-10-6-4-8/h10H,2-7H2,1H3
InChIKeyXJNQOLBJSPDQQA-UHFFFAOYSA-N
XLogP0.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Methylsulfonyl)azepane hydrochloride
CID 91663034
5Lambda6-thia-8-azaspiro[3.6]decane-5,5-dione
CID 121553371
3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 123826652
4-[1-[1,1,2,2,3,3-Hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane
CID 123923134
4-(Difluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71305913
4-(Fluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71306023
3-[2-(Fluoromethylsulfonyl)ethyl]piperidine
CID 84722924
(4S,5S)-4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.6]undecane-1,1-dione
CID 97112194
4-Fluoro-4-(2-methylsulfonylethyl)azepane
CID 103983799
4-Fluoro-4-(3-methylsulfonylcyclohexyl)azepane
CID 103983903
4-Fluoro-4-(3-methylsulfonylpropyl)azepane
CID 103983944
4-(3-Ethylsulfonylpropyl)-4-fluoroazepane
CID 103984016

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(methylsulfonylmethyl)azepane?
The IUPAC name of 4-fluoro-4-(methylsulfonylmethyl)azepane (CID 84677097) is 4-fluoro-4-(methylsulfonylmethyl)azepane.
What is the SMILES notation for 4-fluoro-4-(methylsulfonylmethyl)azepane?
The canonical SMILES for 4-fluoro-4-(methylsulfonylmethyl)azepane is CS(=O)(=O)CC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(methylsulfonylmethyl)azepane?
The InChIKey is XJNQOLBJSPDQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2S/c1-13(11,12)7-8(9)3-2-5-10-6-4-8/h10H,2-7H2,1H3.
What are the key properties of 4-fluoro-4-(methylsulfonylmethyl)azepane?
4-fluoro-4-(methylsulfonylmethyl)azepane has a molecular weight of 209.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(methylsulfonylmethyl)azepane is sourced from PubChem (CID 84677097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).