2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid

C17H18F3NO4 — CID 126771960

IUPAC2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid
SMILESCC(=CC(=O)N1CCOC(CC(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-11(13-4-2-3-5-14(13)17(18,19)20)8-15(22)21-6-7-25-12(10-21)9-16(23)24/h2-5,8,12H,6-7,9-10H2,1H3,(H,23,24)
InChIKeySXSNEJGJITZUHH-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.81
Rot. Bonds4

About 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid

2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid (PubChem CID 126771960) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid
PubChem CID126771960
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid
SMILESCC(=CC(=O)N1CCOC(CC(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-11(13-4-2-3-5-14(13)17(18,19)20)8-15(22)21-6-7-25-12(10-21)9-16(23)24/h2-5,8,12H,6-7,9-10H2,1H3,(H,23,24)
InChIKeySXSNEJGJITZUHH-UHFFFAOYSA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.81
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

2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
CID 126794392
2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
2-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]morpholin-2-yl]acetic acid
CID 120527535
2-[4-[2-methyl-2-(2-methylphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248442
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111487178
2-[4-[3-(2-chlorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 77133316
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
CID 126781414
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420759
2-(4-prop-2-enoylmorpholin-2-yl)acetic acid
CID 66419978
2-[4-(2-ethylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248776
2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 75374480
2-[4-[2-(2-methylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66421746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid (CID 126771960) is 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid is CC(=CC(=O)N1CCOC(CC(=O)O)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid?
The InChIKey is SXSNEJGJITZUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-11(13-4-2-3-5-14(13)17(18,19)20)8-15(22)21-6-7-25-12(10-21)9-16(23)24/h2-5,8,12H,6-7,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid?
2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid has a molecular weight of 357.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 126771960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).