4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine

C16H19ClFN3O — CID 142668705

IUPAC4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine
SMILESCc1ncn(Cc2ccc(N3CCOCC3)cc2F)c1CCl
InChIInChI=1S/C16H19ClFN3O/c1-12-16(9-17)21(11-19-12)10-13-2-3-14(8-15(13)18)20-4-6-22-7-5-20/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyJLXNDFDWSPVTMP-UHFFFAOYSA-N
MW323.80 g/mol
LogP2.95
Rot. Bonds4

About 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine

4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine (PubChem CID 142668705) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine
PubChem CID142668705
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine
SMILESCc1ncn(Cc2ccc(N3CCOCC3)cc2F)c1CCl
InChIInChI=1S/C16H19ClFN3O/c1-12-16(9-17)21(11-19-12)10-13-2-3-14(8-15(13)18)20-4-6-22-7-5-20/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyJLXNDFDWSPVTMP-UHFFFAOYSA-N
XLogP2.95
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]phenyl]morpholine
CID 142668711
[2-fluoro-4-(1,4-oxazepan-4-yl)phenyl]methanamine
CID 115366849
ethyl 2-amino-3-(2-fluoro-4-morpholin-4-ylphenyl)propanoate
CID 170885664
4-(4-ethyl-3-methylphenyl)morpholine
CID 71052308
4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 163692702
4-[3,5-dimethyl-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 135200886
N-methyl-1-[3-methyl-1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]methanamine
CID 84615184
4-[2-chloro-3-(chloromethyl)quinolin-6-yl]morpholine
CID 55176340
4-[3-[(2,3-dichlorophenyl)methyl]-7-fluoro-2-methylbenzimidazol-5-yl]morpholine
CID 56959380
[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 71599462
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine?
The IUPAC name of 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine (CID 142668705) is 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine.
What is the SMILES notation for 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine?
The canonical SMILES for 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine is Cc1ncn(Cc2ccc(N3CCOCC3)cc2F)c1CCl.
What is the InChIKey of 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine?
The InChIKey is JLXNDFDWSPVTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-12-16(9-17)21(11-19-12)10-13-2-3-14(8-15(13)18)20-4-6-22-7-5-20/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine?
4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine has a molecular weight of 323.80 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(chloromethyl)-4-methylimidazol-1-yl]methyl]-3-fluorophenyl]morpholine is sourced from PubChem (CID 142668705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).