1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol

C17H23FN2O3 — CID 24714481

IUPAC1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(C)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H23FN2O3/c1-3-8-22-12-15(21)10-20(2)11-16-9-17(19-23-16)13-4-6-14(18)7-5-13/h3-7,15-16,21H,1,8-12H2,2H3
InChIKeyFIAJSAHZZWDMOS-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.81
Rot. Bonds9

About 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol

1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 24714481) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID24714481
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(C)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H23FN2O3/c1-3-8-22-12-15(21)10-20(2)11-16-9-17(19-23-16)13-4-6-14(18)7-5-13/h3-7,15-16,21H,1,8-12H2,2H3
InChIKeyFIAJSAHZZWDMOS-UHFFFAOYSA-N
XLogP1.81
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-phenylpropan-2-ol
CID 24714244
1-{Methyl[(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amino}pentan-2-OL
CID 24714490
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]hex-5-en-2-ol
CID 24714718
1-[{[3-(4-Chlorophenyl)-4,5-dihydro-5-isoxazolyl]methyl}(ethyl)amino]-3-methoxy-2-propanol
CID 24714910
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42838667
[(4-Fluorophenyl)methyl][2-hydroxy-3-(2-methylpropoxy)propyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014180
(3-Ethoxy-2-hydroxypropyl)[(4-fluorophenyl)methyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014184
[3-(Benzyloxy)-2-hydroxypropyl][(3-fluorophenyl)methyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014198
[(3-Fluorophenyl)methyl][2-hydroxy-3-(propan-2-yloxy)propyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014199
[(3-Fluorophenyl)methyl][2-hydroxy-3-(prop-2-EN-1-yloxy)propyl]{[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}amine
CID 46014215
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014260
Benzyl[3-(benzyloxy)-2-hydroxypropyl]{[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}amine
CID 46014287

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol (CID 24714481) is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(C)CC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is FIAJSAHZZWDMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-3-8-22-12-15(21)10-20(2)11-16-9-17(19-23-16)13-4-6-14(18)7-5-13/h3-7,15-16,21H,1,8-12H2,2H3.
What are the key properties of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol?
1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 322.38 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 24714481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).