3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride

C21H20Cl2F3NO3 — CID 142766039

IUPAC3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride
SMILESO=C(Cl)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3Cl)cc2)C1
InChIInChI=1S/C21H20Cl2F3NO3/c22-19(28)8-9-27-10-11-29-18(12-27)14-4-6-16(7-5-14)30-13-15-2-1-3-17(20(15)23)21(24,25)26/h1-7,18H,8-13H2
InChIKeyIQDURZSIKFXGKN-UHFFFAOYSA-N
MW462.30 g/mol
LogP5.47
Rot. Bonds7

About 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride

3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride (PubChem CID 142766039) has the molecular formula C21H20Cl2F3NO3 and a molecular weight of 462.30 g/mol. Its IUPAC name is 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride
PubChem CID142766039
Molecular FormulaC21H20Cl2F3NO3
Molecular Weight462.30 g/mol
Exact Mass461.08
IUPAC Name3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride
SMILESO=C(Cl)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3Cl)cc2)C1
InChIInChI=1S/C21H20Cl2F3NO3/c22-19(28)8-9-27-10-11-29-18(12-27)14-4-6-16(7-5-14)30-13-15-2-1-3-17(20(15)23)21(24,25)26/h1-7,18H,8-13H2
InChIKeyIQDURZSIKFXGKN-UHFFFAOYSA-N
XLogP5.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.30
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142765975
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67033149
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51001912
3-[2-[4-[3-(4-chlorophenyl)propoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142765989
3-[(2S)-2-[3-[(2-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 124564162
3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032360
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
CID 87243620
tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
3-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032631
(2,2,2-trifluoroacetyl) 3-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 88867929
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]morpholin-4-yl]propanoyl chloride
CID 142765936

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride?
The IUPAC name of 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride (CID 142766039) is 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride.
What is the SMILES notation for 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride?
The canonical SMILES for 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride is O=C(Cl)CCN1CCOC(c2ccc(OCc3cccc(C(F)(F)F)c3Cl)cc2)C1.
What is the InChIKey of 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride?
The InChIKey is IQDURZSIKFXGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO3/c22-19(28)8-9-27-10-11-29-18(12-27)14-4-6-16(7-5-14)30-13-15-2-1-3-17(20(15)23)21(24,25)26/h1-7,18H,8-13H2.
What are the key properties of 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride?
3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride has a molecular weight of 462.30 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride is sourced from PubChem (CID 142766039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).