4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid

C20H20F3NO3 — CID 122034650

IUPAC4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid
SMILESCC1COC(c2cccc(C(F)(F)F)c2)CN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20F3NO3/c1-13-12-27-18(16-3-2-4-17(9-16)20(21,22)23)11-24(13)10-14-5-7-15(8-6-14)19(25)26/h2-9,13,18H,10-12H2,1H3,(H,25,26)
InChIKeyDQXUJEIEWMYCOA-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.37
Rot. Bonds4

About 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid

4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid (PubChem CID 122034650) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid
PubChem CID122034650
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid
SMILESCC1COC(c2cccc(C(F)(F)F)c2)CN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20F3NO3/c1-13-12-27-18(16-3-2-4-17(9-16)20(21,22)23)11-24(13)10-14-5-7-15(8-6-14)19(25)26/h2-9,13,18H,10-12H2,1H3,(H,25,26)
InChIKeyDQXUJEIEWMYCOA-UHFFFAOYSA-N
XLogP4.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

(2S)-2-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124692216
3-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124704543
2-(5-methyl-2-phenylmorpholin-4-yl)acetic acid
CID 119135239
2-[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]acetic acid
CID 125130227
5-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 146135039
methyl 2-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]acetate
CID 71981585
(2,5-dimethylmorpholin-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 51077388
(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine
CID 125138246
[(2R,3S)-2-methylmorpholin-3-yl]-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methanone;hydrochloride
CID 120935931
4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 167874854
1-[2-(3-chlorophenyl)-5-methylmorpholin-4-yl]-2-fluoroprop-2-en-1-one
CID 166417422
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid (CID 122034650) is 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid is CC1COC(c2cccc(C(F)(F)F)c2)CN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid?
The InChIKey is DQXUJEIEWMYCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-13-12-27-18(16-3-2-4-17(9-16)20(21,22)23)11-24(13)10-14-5-7-15(8-6-14)19(25)26/h2-9,13,18H,10-12H2,1H3,(H,25,26).
What are the key properties of 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid?
4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid has a molecular weight of 379.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 122034650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).