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

C21H22F3NO4 — CID 51001912

IUPAC3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H22F3NO4/c22-21(23,24)17-3-1-2-15(12-17)14-29-18-6-4-16(5-7-18)19-13-25(10-11-28-19)9-8-20(26)27/h1-7,12,19H,8-11,13-14H2,(H,26,27)
InChIKeyIBPSOBMPKCXHKW-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.13
Rot. Bonds7

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

3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid (PubChem CID 51001912) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
PubChem CID51001912
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H22F3NO4/c22-21(23,24)17-3-1-2-15(12-17)14-29-18-6-4-16(5-7-18)19-13-25(10-11-28-19)9-8-20(26)27/h1-7,12,19H,8-11,13-14H2,(H,26,27)
InChIKeyIBPSOBMPKCXHKW-UHFFFAOYSA-N
XLogP4.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 87243672
3-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124704543
3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67033149
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
CID 87243620
3-[2-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032139
(2,2,2-trifluoroacetyl) 3-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 88867929
tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032568
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid (CID 51001912) is 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid is O=C(O)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is IBPSOBMPKCXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c22-21(23,24)17-3-1-2-15(12-17)14-29-18-6-4-16(5-7-18)19-13-25(10-11-28-19)9-8-20(26)27/h1-7,12,19H,8-11,13-14H2,(H,26,27).
What are the key properties of 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 409.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 51001912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).