3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid

C22H21F6NO4 — CID 87243672

IUPAC3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H21F6NO4/c23-21(24,25)15-3-1-2-14(10-15)13-33-16-4-5-17(18(11-16)22(26,27)28)19-12-29(8-9-32-19)7-6-20(30)31/h1-5,10-11,19H,6-9,12-13H2,(H,30,31)
InChIKeyONZGWDFDPAANCM-UHFFFAOYSA-N
MW477.40 g/mol
LogP5.15
Rot. Bonds7

About 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid

3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid (PubChem CID 87243672) has the molecular formula C22H21F6NO4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
PubChem CID87243672
Molecular FormulaC22H21F6NO4
Molecular Weight477.40 g/mol
Exact Mass477.14
IUPAC Name3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H21F6NO4/c23-21(24,25)15-3-1-2-14(10-15)13-33-16-4-5-17(18(11-16)22(26,27)28)19-12-29(8-9-32-19)7-6-20(30)31/h1-5,10-11,19H,6-9,12-13H2,(H,30,31)
InChIKeyONZGWDFDPAANCM-UHFFFAOYSA-N
XLogP5.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51001912
3-[2-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032139
3-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124704543
3-[2-[4-[(3,5-dimethylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 67033093
3-[2-[2-methyl-4-[(4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032919
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032548
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032572
3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67033149
3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002165
3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002069
4-(4-benzylmorpholin-2-yl)-3-(trifluoromethyl)phenol
CID 66654055
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
CID 87243620

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid (CID 87243672) is 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid is O=C(O)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is ONZGWDFDPAANCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO4/c23-21(24,25)15-3-1-2-14(10-15)13-33-16-4-5-17(18(11-16)22(26,27)28)19-12-29(8-9-32-19)7-6-20(30)31/h1-5,10-11,19H,6-9,12-13H2,(H,30,31).
What are the key properties of 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 477.40 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 87243672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).