3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide

C111H197F6N13O17S — CID 159311706

IUPAC3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide
SMILESC.C.C#CC(=O)NC(C)C.C/C(F)=C/C(=O)NC(C)C.C/C(F)=C\C(=O)NC(C)C.C/C=C/C(=O)CC(C)C.C/C=C\C(=O)CC(C)C.C=C(C)C(=O)NC(C)C.C=CC(=O)C(C)C.C=CC(=O)NC(C)C.C=CS(=O)(=O)NC(C)C.CC#CC(=O)C(C)C.CC#CC(=O)NC(C)C.CC(C)=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/F.CC(C)NC(=O)/C=C\F.CC(C)NC(=O)C=C(F)F
InChIInChI=1S/C9H18N2O.C8H15NO.2C8H14O.2C7H12FNO.C7H13NO.C7H11NO.C7H10O.C6H9F2NO.2C6H10FNO.C6H11NO.C6H9NO.C6H10O.C5H11NO2S.2CH4/c1-8(2)10-9(12)6-5-7-11(3)4;1-6(2)5-8(10)9-7(3)4;2*1-4-5-8(9)6-7(2)3;2*1-5(2)9-7(10)4-6(3)8;1-5(2)7(9)8-6(3)4;1-4-5-7(9)8-6(2)3;1-4-5-7(8)6(2)3;1-4(2)9-6(10)3-5(7)8;2*1-5(2)8-6(9)3-4-7;2*1-4-6(8)7-5(2)3;1-4-6(7)5(2)3;1-4-9(7,8)6-5(2)3;;/h5-6,8H,7H2,1-4H3,(H,10,12);5,7H,1-4H3,(H,9,10);2*4-5,7H,6H2,1-3H3;2*4-5H,1-3H3,(H,9,10);6H,1H2,2-4H3,(H,8,9);6H,1-3H3,(H,8,9);6H,1-3H3;3-4H,1-2H3,(H,9,10);2*3-5H,1-2H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8);1,5H,2-3H3,(H,7,8);4-5H,1H2,2-3H3;4-6H,1H2,2-3H3;2*1H4/b6-5+;;5-4+;5-4-;6-4+;6-4-;;;;;4-3+;4-3-;;;;;;
InChIKeyLCQCAXYPRPYOGR-DJCLGTRKSA-N
MW2131.93 g/mol
LogP19.33
Rot. Bonds34

About 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide

3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide (PubChem CID 159311706) has the molecular formula C111H197F6N13O17S and a molecular weight of 2131.93 g/mol. Its IUPAC name is 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide.

Molecular Properties

Compound Name3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide
PubChem CID159311706
Molecular FormulaC111H197F6N13O17S
Molecular Weight2131.93 g/mol
Exact Mass2130.46
IUPAC Name3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide
SMILESC.C.C#CC(=O)NC(C)C.C/C(F)=C/C(=O)NC(C)C.C/C(F)=C\C(=O)NC(C)C.C/C=C/C(=O)CC(C)C.C/C=C\C(=O)CC(C)C.C=C(C)C(=O)NC(C)C.C=CC(=O)C(C)C.C=CC(=O)NC(C)C.C=CS(=O)(=O)NC(C)C.CC#CC(=O)C(C)C.CC#CC(=O)NC(C)C.CC(C)=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/F.CC(C)NC(=O)/C=C\F.CC(C)NC(=O)C=C(F)F
InChIInChI=1S/C9H18N2O.C8H15NO.2C8H14O.2C7H12FNO.C7H13NO.C7H11NO.C7H10O.C6H9F2NO.2C6H10FNO.C6H11NO.C6H9NO.C6H10O.C5H11NO2S.2CH4/c1-8(2)10-9(12)6-5-7-11(3)4;1-6(2)5-8(10)9-7(3)4;2*1-4-5-8(9)6-7(2)3;2*1-5(2)9-7(10)4-6(3)8;1-5(2)7(9)8-6(3)4;1-4-5-7(9)8-6(2)3;1-4-5-7(8)6(2)3;1-4(2)9-6(10)3-5(7)8;2*1-5(2)8-6(9)3-4-7;2*1-4-6(8)7-5(2)3;1-4-6(7)5(2)3;1-4-9(7,8)6-5(2)3;;/h5-6,8H,7H2,1-4H3,(H,10,12);5,7H,1-4H3,(H,9,10);2*4-5,7H,6H2,1-3H3;2*4-5H,1-3H3,(H,9,10);6H,1H2,2-4H3,(H,8,9);6H,1-3H3,(H,8,9);6H,1-3H3;3-4H,1-2H3,(H,9,10);2*3-5H,1-2H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8);1,5H,2-3H3,(H,7,8);4-5H,1H2,2-3H3;4-6H,1H2,2-3H3;2*1H4/b6-5+;;5-4+;5-4-;6-4+;6-4-;;;;;4-3+;4-3-;;;;;;
InChIKeyLCQCAXYPRPYOGR-DJCLGTRKSA-N
XLogP19.33
TPSA437.79 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002131.93
LogP ≤ 519.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide?
The IUPAC name of 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide (CID 159311706) is 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide.
What is the SMILES notation for 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide?
The canonical SMILES for 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide is C.C.C#CC(=O)NC(C)C.C/C(F)=C/C(=O)NC(C)C.C/C(F)=C\C(=O)NC(C)C.C/C=C/C(=O)CC(C)C.C/C=C\C(=O)CC(C)C.C=C(C)C(=O)NC(C)C.C=CC(=O)C(C)C.C=CC(=O)NC(C)C.C=CS(=O)(=O)NC(C)C.CC#CC(=O)C(C)C.CC#CC(=O)NC(C)C.CC(C)=CC(=O)NC(C)C.CC(C)NC(=O)/C=C/CN(C)C.CC(C)NC(=O)/C=C/F.CC(C)NC(=O)/C=C\F.CC(C)NC(=O)C=C(F)F.
What is the InChIKey of 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide?
The InChIKey is LCQCAXYPRPYOGR-DJCLGTRKSA-N. The full InChI is InChI=1S/C9H18N2O.C8H15NO.2C8H14O.2C7H12FNO.C7H13NO.C7H11NO.C7H10O.C6H9F2NO.2C6H10FNO.C6H11NO.C6H9NO.C6H10O.C5H11NO2S.2CH4/c1-8(2)10-9(12)6-5-7-11(3)4;1-6(2)5-8(10)9-7(3)4;2*1-4-5-8(9)6-7(2)3;2*1-5(2)9-7(10)4-6(3)8;1-5(2)7(9)8-6(3)4;1-4-5-7(9)8-6(2)3;1-4-5-7(8)6(2)3;1-4(2)9-6(10)3-5(7)8;2*1-5(2)8-6(9)3-4-7;2*1-4-6(8)7-5(2)3;1-4-6(7)5(2)3;1-4-9(7,8)6-5(2)3;;/h5-6,8H,7H2,1-4H3,(H,10,12);5,7H,1-4H3,(H,9,10);2*4-5,7H,6H2,1-3H3;2*4-5H,1-3H3,(H,9,10);6H,1H2,2-4H3,(H,8,9);6H,1-3H3,(H,8,9);6H,1-3H3;3-4H,1-2H3,(H,9,10);2*3-5H,1-2H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8);1,5H,2-3H3,(H,7,8);4-5H,1H2,2-3H3;4-6H,1H2,2-3H3;2*1H4/b6-5+;;5-4+;5-4-;6-4+;6-4-;;;;;4-3+;4-3-;;;;;;.
What are the key properties of 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide?
3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide has a molecular weight of 2131.93 g/mol, XLogP of 19.33, 34 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-propan-2-ylprop-2-enamide;(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylbut-2-enamide;(Z)-3-fluoro-N-propan-2-ylbut-2-enamide;(E)-3-fluoro-N-propan-2-ylprop-2-enamide;(Z)-3-fluoro-N-propan-2-ylprop-2-enamide;methane;(Z)-6-methylhept-2-en-4-one;(E)-6-methylhept-2-en-4-one;2-methylhex-4-yn-3-one;4-methylpent-1-en-3-one;3-methyl-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylbut-2-ynamide;N-propan-2-ylethenesulfonamide;N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-ynamide is sourced from PubChem (CID 159311706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).