2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine

C13H16ClF2NO3S — CID 102937034

IUPAC2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine
SMILESCC1CN(c2ccccc2S(=O)(=O)C(F)F)CC(CCl)O1
InChIInChI=1S/C13H16ClF2NO3S/c1-9-7-17(8-10(6-14)20-9)11-4-2-3-5-12(11)21(18,19)13(15)16/h2-5,9-10,13H,6-8H2,1H3
InChIKeyGTAVVFLGGBNPMQ-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.52
Rot. Bonds4

About 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine

2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine (PubChem CID 102937034) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine.

Molecular Properties

Compound Name2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine
PubChem CID102937034
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine
SMILESCC1CN(c2ccccc2S(=O)(=O)C(F)F)CC(CCl)O1
InChIInChI=1S/C13H16ClF2NO3S/c1-9-7-17(8-10(6-14)20-9)11-4-2-3-5-12(11)21(18,19)13(15)16/h2-5,9-10,13H,6-8H2,1H3
InChIKeyGTAVVFLGGBNPMQ-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine?
The IUPAC name of 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine (CID 102937034) is 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine.
What is the SMILES notation for 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine?
The canonical SMILES for 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine is CC1CN(c2ccccc2S(=O)(=O)C(F)F)CC(CCl)O1.
What is the InChIKey of 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine?
The InChIKey is GTAVVFLGGBNPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-9-7-17(8-10(6-14)20-9)11-4-2-3-5-12(11)21(18,19)13(15)16/h2-5,9-10,13H,6-8H2,1H3.
What are the key properties of 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine?
2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine has a molecular weight of 339.79 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine is sourced from PubChem (CID 102937034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).