4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid

C15H14F3NO4 — CID 126796027

IUPAC4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)11-4-1-10(2-5-11)3-6-13(20)19-7-8-23-12(9-19)14(21)22/h1-6,12H,7-9H2,(H,21,22)
InChIKeyONDVYHRARDIRDX-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.03
Rot. Bonds3

About 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid

4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid (PubChem CID 126796027) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid
PubChem CID126796027
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)11-4-1-10(2-5-11)3-6-13(20)19-7-8-23-12(9-19)14(21)22/h1-6,12H,7-9H2,(H,21,22)
InChIKeyONDVYHRARDIRDX-UHFFFAOYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129009152
(2R)-4-[3-[4-(trifluoromethyl)phenyl]propanoyl]morpholine-2-carboxylic acid
CID 124700706
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126796045
(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one
CID 142549307
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687307
(2R)-4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholine-2-carboxamide
CID 94371381
2-[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 115344511
(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129410663
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid (CID 126796027) is 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CCO1.
What is the InChIKey of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid?
The InChIKey is ONDVYHRARDIRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4/c16-15(17,18)11-4-1-10(2-5-11)3-6-13(20)19-7-8-23-12(9-19)14(21)22/h1-6,12H,7-9H2,(H,21,22).
What are the key properties of 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid?
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid has a molecular weight of 329.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 126796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).