4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid

C14H11F6NO4 — CID 119216480

IUPAC4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO4/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)11(22)21-1-2-25-6-10(21)12(23)24/h3-5,10H,1-2,6H2,(H,23,24)
InChIKeyXEQYUONBRGFGFS-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.65
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid

4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 119216480) has the molecular formula C14H11F6NO4 and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
PubChem CID119216480
Molecular FormulaC14H11F6NO4
Molecular Weight371.23 g/mol
Exact Mass371.06
IUPAC Name4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO4/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)11(22)21-1-2-25-6-10(21)12(23)24/h3-5,10H,1-2,6H2,(H,23,24)
InChIKeyXEQYUONBRGFGFS-UHFFFAOYSA-N
XLogP2.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 120521872
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
[3,5-bis(trifluoromethyl)phenyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 71785811
[3,5-bis(trifluoromethyl)phenyl]-[(3S)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040164
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
CID 113460502
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
[3,5-bis(trifluoromethyl)phenyl]-[(2S)-2-methyl-1,3-oxazolidin-3-yl]methanone
CID 175972159
(3R)-4-(5-bromofuran-3-carbonyl)morpholine-3-carboxylic acid
CID 125118869
(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
CID 125133041
4-(4-cyclohexylbenzoyl)morpholine-3-carboxylic acid
CID 119216482

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid (CID 119216480) is 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is XEQYUONBRGFGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO4/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)11(22)21-1-2-25-6-10(21)12(23)24/h3-5,10H,1-2,6H2,(H,23,24).
What are the key properties of 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 371.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).