1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine

C14H25F2NO4S — CID 146149205

IUPAC1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)CC2(C(C)(F)F)CCOCC2)CC1
InChIInChI=1S/C14H25F2NO4S/c1-13(15,16)14(5-9-21-10-6-14)11-22(18,19)17-7-3-12(20-2)4-8-17/h12H,3-11H2,1-2H3
InChIKeyJZEVPSQQBBKQBG-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.88
Rot. Bonds5

About 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine

1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine (PubChem CID 146149205) has the molecular formula C14H25F2NO4S and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine
PubChem CID146149205
Molecular FormulaC14H25F2NO4S
Molecular Weight341.42 g/mol
Exact Mass341.15
IUPAC Name1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)CC2(C(C)(F)F)CCOCC2)CC1
InChIInChI=1S/C14H25F2NO4S/c1-13(15,16)14(5-9-21-10-6-14)11-22(18,19)17-7-3-12(20-2)4-8-17/h12H,3-11H2,1-2H3
InChIKeyJZEVPSQQBBKQBG-UHFFFAOYSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine?
The IUPAC name of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine (CID 146149205) is 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine?
The canonical SMILES for 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine is COC1CCN(S(=O)(=O)CC2(C(C)(F)F)CCOCC2)CC1.
What is the InChIKey of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine?
The InChIKey is JZEVPSQQBBKQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO4S/c1-13(15,16)14(5-9-21-10-6-14)11-22(18,19)17-7-3-12(20-2)4-8-17/h12H,3-11H2,1-2H3.
What are the key properties of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine?
1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine has a molecular weight of 341.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine is sourced from PubChem (CID 146149205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).