6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine

C11H19ClF3NO3S — CID 114781729

IUPAC6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine
SMILESCC1(C)CN(S(=O)(=O)CCCC(F)(F)F)CC(CCl)O1
InChIInChI=1S/C11H19ClF3NO3S/c1-10(2)8-16(7-9(6-12)19-10)20(17,18)5-3-4-11(13,14)15/h9H,3-8H2,1-2H3
InChIKeyWANRQHZLNDAXGB-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.38
Rot. Bonds5

About 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine

6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine (PubChem CID 114781729) has the molecular formula C11H19ClF3NO3S and a molecular weight of 337.79 g/mol. Its IUPAC name is 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine.

Molecular Properties

Compound Name6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine
PubChem CID114781729
Molecular FormulaC11H19ClF3NO3S
Molecular Weight337.79 g/mol
Exact Mass337.07
IUPAC Name6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine
SMILESCC1(C)CN(S(=O)(=O)CCCC(F)(F)F)CC(CCl)O1
InChIInChI=1S/C11H19ClF3NO3S/c1-10(2)8-16(7-9(6-12)19-10)20(17,18)5-3-4-11(13,14)15/h9H,3-8H2,1-2H3
InChIKeyWANRQHZLNDAXGB-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
The IUPAC name of 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine (CID 114781729) is 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine.
What is the SMILES notation for 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
The canonical SMILES for 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine is CC1(C)CN(S(=O)(=O)CCCC(F)(F)F)CC(CCl)O1.
What is the InChIKey of 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
The InChIKey is WANRQHZLNDAXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO3S/c1-10(2)8-16(7-9(6-12)19-10)20(17,18)5-3-4-11(13,14)15/h9H,3-8H2,1-2H3.
What are the key properties of 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine?
6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine has a molecular weight of 337.79 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2,2-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)morpholine is sourced from PubChem (CID 114781729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).