1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine

C14H25F2NO4S — CID 146149561

IUPAC1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)CC2(C(C)(F)F)CCOCC2)C1
InChIInChI=1S/C14H25F2NO4S/c1-13(15,16)14(5-8-21-9-6-14)11-22(18,19)17-7-3-4-12(10-17)20-2/h12H,3-11H2,1-2H3
InChIKeyUTCURUIRGSEGBS-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.88
Rot. Bonds5

About 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine

1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine (PubChem CID 146149561) 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]-3-methoxypiperidine.

Molecular Properties

Compound Name1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine
PubChem CID146149561
Molecular FormulaC14H25F2NO4S
Molecular Weight341.42 g/mol
Exact Mass341.15
IUPAC Name1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)CC2(C(C)(F)F)CCOCC2)C1
InChIInChI=1S/C14H25F2NO4S/c1-13(15,16)14(5-8-21-9-6-14)11-22(18,19)17-7-3-4-12(10-17)20-2/h12H,3-11H2,1-2H3
InChIKeyUTCURUIRGSEGBS-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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Related Compounds

2-(1-Methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
CID 136548120
4-[(3,3-Difluorocyclobutyl)methylsulfonyl]-2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 137875960
1-[[4-(1,1-Difluoroethyl)oxan-4-yl]methylsulfonyl]-4-methoxypiperidine
CID 146149205
4-[[4-(1,1-Difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine
CID 146149254

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine?
The IUPAC name of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine (CID 146149561) is 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine.
What is the SMILES notation for 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine?
The canonical SMILES for 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine is COC1CCCN(S(=O)(=O)CC2(C(C)(F)F)CCOCC2)C1.
What is the InChIKey of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine?
The InChIKey is UTCURUIRGSEGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO4S/c1-13(15,16)14(5-8-21-9-6-14)11-22(18,19)17-7-3-4-12(10-17)20-2/h12H,3-11H2,1-2H3.
What are the key properties of 1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methoxypiperidine?
1-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-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]-3-methoxypiperidine is sourced from PubChem (CID 146149561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).