1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one

C21H17F6NO3 — CID 3316326

IUPAC1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1C(F)(F)F)N1CCOC(COc2cc(F)ccc2F)C1
InChIInChI=1S/C21H17F6NO3/c22-14-3-1-13(17(9-14)21(25,26)27)2-6-20(29)28-7-8-30-16(11-28)12-31-19-10-15(23)4-5-18(19)24/h1-6,9-10,16H,7-8,11-12H2
InChIKeyHPFCBQXIJZPFBG-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.44
Rot. Bonds5

About 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 3316326) has the molecular formula C21H17F6NO3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID3316326
Molecular FormulaC21H17F6NO3
Molecular Weight445.36 g/mol
Exact Mass445.11
IUPAC Name1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1C(F)(F)F)N1CCOC(COc2cc(F)ccc2F)C1
InChIInChI=1S/C21H17F6NO3/c22-14-3-1-13(17(9-14)21(25,26)27)2-6-20(29)28-7-8-30-16(11-28)12-31-19-10-15(23)4-5-18(19)24/h1-6,9-10,16H,7-8,11-12H2
InChIKeyHPFCBQXIJZPFBG-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3683119
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3700593
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3821360
(5-bromothiophen-2-yl)-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 3752460
N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide
CID 4996190
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076
3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
CID 3855774
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 4993392
[(2R)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl] N-phenylcarbamate
CID 74226383
[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]-(furan-2-yl)methanone
CID 46041071

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 3316326) is 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(F)cc1C(F)(F)F)N1CCOC(COc2cc(F)ccc2F)C1.
What is the InChIKey of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is HPFCBQXIJZPFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO3/c22-14-3-1-13(17(9-14)21(25,26)27)2-6-20(29)28-7-8-30-16(11-28)12-31-19-10-15(23)4-5-18(19)24/h1-6,9-10,16H,7-8,11-12H2.
What are the key properties of 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 445.36 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3316326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).