4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine

C13H16Cl2FNO — CID 114859370

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine
SMILESCC1COC(CCl)CN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H16Cl2FNO/c1-9-8-18-12(5-14)7-17(9)6-10-2-3-11(15)4-13(10)16/h2-4,9,12H,5-8H2,1H3
InChIKeyWSDSBMUAYSNZMF-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.31
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine

4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine (PubChem CID 114859370) has the molecular formula C13H16Cl2FNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine
PubChem CID114859370
Molecular FormulaC13H16Cl2FNO
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine
SMILESCC1COC(CCl)CN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H16Cl2FNO/c1-9-8-18-12(5-14)7-17(9)6-10-2-3-11(15)4-13(10)16/h2-4,9,12H,5-8H2,1H3
InChIKeyWSDSBMUAYSNZMF-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-[(2,4-difluorophenyl)methyl]-5-methylmorpholine
CID 81210281
[(2S,5R)-4-[(4-chloro-2-methylphenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 100698230
[4-[(5-chloro-2-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methanamine
CID 81218468
[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-5-methylmorpholin-2-yl]methanol
CID 81203885
[4-[(3-chloro-2-fluorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 86781915
2-(chloromethyl)-4-(5-chloro-2-pyridinyl)-5-methylmorpholine
CID 81209758
2-(chloromethyl)-4-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methylmorpholine
CID 81209952
3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide
CID 102666322
[4-[(2,6-dichlorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81213707
4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenol
CID 81219785
[(2R,5S)-4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-5-methylmorpholin-2-yl]methanol
CID 97153620
2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine
CID 81209707

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine (CID 114859370) is 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine is CC1COC(CCl)CN1Cc1ccc(Cl)cc1F.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine?
The InChIKey is WSDSBMUAYSNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO/c1-9-8-18-12(5-14)7-17(9)6-10-2-3-11(15)4-13(10)16/h2-4,9,12H,5-8H2,1H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine?
4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine has a molecular weight of 292.18 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine is sourced from PubChem (CID 114859370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).