3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine

C12H22FNO3S — CID 167757407

IUPAC3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine
SMILESCC1CC(CS(=O)(=O)N2CCCC(F)C2)CCO1
InChIInChI=1S/C12H22FNO3S/c1-10-7-11(4-6-17-10)9-18(15,16)14-5-2-3-12(13)8-14/h10-12H,2-9H2,1H3
InChIKeyKLQNVBGJXWZJKZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.57
Rot. Bonds3

About 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine

3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine (PubChem CID 167757407) has the molecular formula C12H22FNO3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine
PubChem CID167757407
Molecular FormulaC12H22FNO3S
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine
SMILESCC1CC(CS(=O)(=O)N2CCCC(F)C2)CCO1
InChIInChI=1S/C12H22FNO3S/c1-10-7-11(4-6-17-10)9-18(15,16)14-5-2-3-12(13)8-14/h10-12H,2-9H2,1H3
InChIKeyKLQNVBGJXWZJKZ-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine?
The IUPAC name of 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine (CID 167757407) is 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine.
What is the SMILES notation for 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine?
The canonical SMILES for 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine is CC1CC(CS(=O)(=O)N2CCCC(F)C2)CCO1.
What is the InChIKey of 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine?
The InChIKey is KLQNVBGJXWZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3S/c1-10-7-11(4-6-17-10)9-18(15,16)14-5-2-3-12(13)8-14/h10-12H,2-9H2,1H3.
What are the key properties of 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine?
3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine has a molecular weight of 279.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(2-methyloxan-4-yl)methylsulfonyl]piperidine is sourced from PubChem (CID 167757407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).