(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate

C22H22F3NO5 — CID 87243620

IUPAC(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
SMILESO=C(CCN1CCOC(c2ccc(OCc3ccccc3)cc2)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C22H22F3NO5/c23-22(24,25)21(28)31-20(27)10-11-26-12-13-29-19(14-26)17-6-8-18(9-7-17)30-15-16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyCEIYNBQKFKLGDN-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.66
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate

(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate (PubChem CID 87243620) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
PubChem CID87243620
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
SMILESO=C(CCN1CCOC(c2ccc(OCc3ccccc3)cc2)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C22H22F3NO5/c23-22(24,25)21(28)31-20(27)10-11-26-12-13-29-19(14-26)17-6-8-18(9-7-17)30-15-16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyCEIYNBQKFKLGDN-UHFFFAOYSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 88867929
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51001912
tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
(2R)-2-(4-phenylmethoxyphenyl)morpholine-4-carboxylic acid
CID 68617082
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774
(2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate
CID 88867895
3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032568
tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate
CID 67031689
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
(2S)-4-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)morpholine
CID 67352433
3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142766039
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate (CID 87243620) is (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate is O=C(CCN1CCOC(c2ccc(OCc3ccccc3)cc2)C1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate?
The InChIKey is CEIYNBQKFKLGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5/c23-22(24,25)21(28)31-20(27)10-11-26-12-13-29-19(14-26)17-6-8-18(9-7-17)30-15-16-4-2-1-3-5-16/h1-9,19H,10-15H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate?
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate has a molecular weight of 437.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate is sourced from PubChem (CID 87243620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).