4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine

C13H17ClFNO — CID 43313497

IUPAC4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine
SMILESCC1CN(c2ccc(F)cc2CCl)CC(C)O1
InChIInChI=1S/C13H17ClFNO/c1-9-7-16(8-10(2)17-9)13-4-3-12(15)5-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3
InChIKeyLLCCZJCXUFMEIN-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.18
Rot. Bonds2

About 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine

4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine (PubChem CID 43313497) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine
PubChem CID43313497
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine
SMILESCC1CN(c2ccc(F)cc2CCl)CC(C)O1
InChIInChI=1S/C13H17ClFNO/c1-9-7-16(8-10(2)17-9)13-4-3-12(15)5-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3
InChIKeyLLCCZJCXUFMEIN-UHFFFAOYSA-N
XLogP3.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine (CID 43313497) is 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine is CC1CN(c2ccc(F)cc2CCl)CC(C)O1.
What is the InChIKey of 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine?
The InChIKey is LLCCZJCXUFMEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-9-7-16(8-10(2)17-9)13-4-3-12(15)5-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine?
4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine has a molecular weight of 257.74 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-fluorophenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 43313497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).