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

C16H18F3NO4 — CID 119239777

IUPAC4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
SMILESCC(CC(=O)N1CCOC(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-10(11-3-2-4-12(8-11)16(17,18)19)7-14(21)20-5-6-24-13(9-20)15(22)23/h2-4,8,10,13H,5-7,9H2,1H3,(H,22,23)
InChIKeyPJQHGZPBGRBYNA-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.51
Rot. Bonds4

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

4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid (PubChem CID 119239777) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
PubChem CID119239777
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
SMILESCC(CC(=O)N1CCOC(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-10(11-3-2-4-12(8-11)16(17,18)19)7-14(21)20-5-6-24-13(9-20)15(22)23/h2-4,8,10,13H,5-7,9H2,1H3,(H,22,23)
InChIKeyPJQHGZPBGRBYNA-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
2-[4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248672
2-[(2R)-4-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124692935
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119239576
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119238821
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119576666
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid (CID 119239777) is 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid is CC(CC(=O)N1CCOC(C(=O)O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
The InChIKey is PJQHGZPBGRBYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-10(11-3-2-4-12(8-11)16(17,18)19)7-14(21)20-5-6-24-13(9-20)15(22)23/h2-4,8,10,13H,5-7,9H2,1H3,(H,22,23).
What are the key properties of 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).