methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile

C17H23F3N4O3 — CID 160645574

IUPACmethane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile
SMILESC.N#C/C=C\N1CCOCC1.N#CC(=CN1CCOCC1)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2.C7H10N2O.CH4/c10-9(11,12)8(15)7(5-13)6-14-1-3-16-4-2-14;8-2-1-3-9-4-6-10-7-5-9;/h6H,1-4H2;1,3H,4-7H2;1H4/b;3-1-;
InChIKeyRJSXNSCCQJWAJH-XOLITGDFSA-N
MW388.39 g/mol
LogP1.85
Rot. Bonds3

About methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile

methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile (PubChem CID 160645574) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Namemethane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile
PubChem CID160645574
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Namemethane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile
SMILESC.N#C/C=C\N1CCOCC1.N#CC(=CN1CCOCC1)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2.C7H10N2O.CH4/c10-9(11,12)8(15)7(5-13)6-14-1-3-16-4-2-14;8-2-1-3-9-4-6-10-7-5-9;/h6H,1-4H2;1,3H,4-7H2;1H4/b;3-1-;
InChIKeyRJSXNSCCQJWAJH-XOLITGDFSA-N
XLogP1.85
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one
CID 6064459
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-morpholin-4-ylprop-2-enenitrile
CID 108841053
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-morpholin-4-ylprop-2-enamide
CID 108844368
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
(Z)-1,1,1-trifluoro-4-morpholin-4-yl-3-phenylbut-3-en-2-one
CID 129293911
(Z)-2-cyano-3-morpholin-4-yl-N-(4-nitrophenyl)prop-2-enamide
CID 108852937
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108821717
(Z)-2-cyano-3-morpholin-4-yl-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851082
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
(Z)-2-cyano-3-morpholin-4-yl-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863767
2-tert-butylsulfonyl-3-morpholin-4-ylprop-2-enenitrile
CID 3754228
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108839574

Frequently Asked Questions

What is the IUPAC name of methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile?
The IUPAC name of methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile (CID 160645574) is methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile.
What is the SMILES notation for methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile?
The canonical SMILES for methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile is C.N#C/C=C\N1CCOCC1.N#CC(=CN1CCOCC1)C(=O)C(F)(F)F.
What is the InChIKey of methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile?
The InChIKey is RJSXNSCCQJWAJH-XOLITGDFSA-N. The full InChI is InChI=1S/C9H9F3N2O2.C7H10N2O.CH4/c10-9(11,12)8(15)7(5-13)6-14-1-3-16-4-2-14;8-2-1-3-9-4-6-10-7-5-9;/h6H,1-4H2;1,3H,4-7H2;1H4/b;3-1-;.
What are the key properties of methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile?
methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile has a molecular weight of 388.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(Z)-3-morpholin-4-ylprop-2-enenitrile;4,4,4-trifluoro-2-(morpholin-4-ylmethylidene)-3-oxobutanenitrile is sourced from PubChem (CID 160645574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).