1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C17H20F3NO3 — CID 91944220

IUPAC1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(CN1CCOCC1)OC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-13(12-21-7-9-23-10-8-21)24-16(22)6-5-14-3-2-4-15(11-14)17(18,19)20/h2-6,11,13H,7-10,12H2,1H3
InChIKeyVHYJPOZLYYRHGP-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.98
Rot. Bonds5

About 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 91944220) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID91944220
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(CN1CCOCC1)OC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-13(12-21-7-9-23-10-8-21)24-16(22)6-5-14-3-2-4-15(11-14)17(18,19)20/h2-6,11,13H,7-10,12H2,1H3
InChIKeyVHYJPOZLYYRHGP-UHFFFAOYSA-N
XLogP2.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5375558
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571434
3-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243283
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43028147
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967752
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 8867522
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 91944220) is 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CC(CN1CCOCC1)OC(=O)C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is VHYJPOZLYYRHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-13(12-21-7-9-23-10-8-21)24-16(22)6-5-14-3-2-4-15(11-14)17(18,19)20/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 343.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 91944220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).