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

C13H23F2NO4S — CID 146149254

IUPAC4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine
SMILESCC1COCCN1S(=O)(=O)CC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C13H23F2NO4S/c1-11-9-20-8-5-16(11)21(17,18)10-13(12(2,14)15)3-6-19-7-4-13/h11H,3-10H2,1-2H3
InChIKeyATIAPYOOFUPGEU-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.49
Rot. Bonds4

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

4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine (PubChem CID 146149254) has the molecular formula C13H23F2NO4S and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine
PubChem CID146149254
Molecular FormulaC13H23F2NO4S
Molecular Weight327.39 g/mol
Exact Mass327.13
IUPAC Name4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine
SMILESCC1COCCN1S(=O)(=O)CC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C13H23F2NO4S/c1-11-9-20-8-5-16(11)21(17,18)10-13(12(2,14)15)3-6-19-7-4-13/h11H,3-10H2,1-2H3
InChIKeyATIAPYOOFUPGEU-UHFFFAOYSA-N
XLogP1.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine?
The IUPAC name of 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine (CID 146149254) is 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine.
What is the SMILES notation for 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine?
The canonical SMILES for 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine is CC1COCCN1S(=O)(=O)CC1(C(C)(F)F)CCOCC1.
What is the InChIKey of 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine?
The InChIKey is ATIAPYOOFUPGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO4S/c1-11-9-20-8-5-16(11)21(17,18)10-13(12(2,14)15)3-6-19-7-4-13/h11H,3-10H2,1-2H3.
What are the key properties of 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine?
4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine has a molecular weight of 327.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonyl]-3-methylmorpholine is sourced from PubChem (CID 146149254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).