3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride

C21H22Cl2F3NO4 — CID 67033149

IUPAC3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCOC(c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2)C1
InChIInChI=1S/C21H21ClF3NO4.ClH/c22-18-6-3-16(21(23,24)25)11-15(18)13-30-17-4-1-14(2-5-17)19-12-26(9-10-29-19)8-7-20(27)28;/h1-6,11,19H,7-10,12-13H2,(H,27,28);1H
InChIKeyPGEMRGDINCDVQE-UHFFFAOYSA-N
MW480.31 g/mol
LogP5.21
Rot. Bonds7

About 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride

3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride (PubChem CID 67033149) has the molecular formula C21H22Cl2F3NO4 and a molecular weight of 480.31 g/mol. Its IUPAC name is 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
PubChem CID67033149
Molecular FormulaC21H22Cl2F3NO4
Molecular Weight480.31 g/mol
Exact Mass479.09
IUPAC Name3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCOC(c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2)C1
InChIInChI=1S/C21H21ClF3NO4.ClH/c22-18-6-3-16(21(23,24)25)11-15(18)13-30-17-4-1-14(2-5-17)19-12-26(9-10-29-19)8-7-20(27)28;/h1-6,11,19H,7-10,12-13H2,(H,27,28);1H
InChIKeyPGEMRGDINCDVQE-UHFFFAOYSA-N
XLogP5.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[(2-chloro-5-propylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032565
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
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3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032360
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
3-[(2S)-2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 124564162
3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142766039
3-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124704543
3-[2-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032139
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032568
3-[2-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 87243672
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride (CID 67033149) is 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCOC(c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2)C1.
What is the InChIKey of 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The InChIKey is PGEMRGDINCDVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4.ClH/c22-18-6-3-16(21(23,24)25)11-15(18)13-30-17-4-1-14(2-5-17)19-12-26(9-10-29-19)8-7-20(27)28;/h1-6,11,19H,7-10,12-13H2,(H,27,28);1H.
What are the key properties of 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride has a molecular weight of 480.31 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 67033149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).