ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide

C12H23F3N2O — CID 162375381

IUPACethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
SMILESCC.CC(C)NC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O.C2H6/c1-8(2)14-9(16)5-4-6-15(3)7-10(11,12)13;1-2/h4-5,8H,6-7H2,1-3H3,(H,14,16);1-2H3/b5-4+;
InChIKeyPQDCGIKHUOYLMA-FXRZFVDSSA-N
MW268.32 g/mol
LogP2.59
Rot. Bonds5

About ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide

ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide (PubChem CID 162375381) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Nameethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
PubChem CID162375381
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Nameethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
SMILESCC.CC(C)NC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O.C2H6/c1-8(2)14-9(16)5-4-6-15(3)7-10(11,12)13;1-2/h4-5,8H,6-7H2,1-3H3,(H,14,16);1-2H3/b5-4+;
InChIKeyPQDCGIKHUOYLMA-FXRZFVDSSA-N
XLogP2.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N'-diisopropylbut-2-enediamide
CID 24973364
N,N'-di(propan-2-yl)but-2-enediamide
CID 74377286
N-propan-2-ylprop-2-enamide;prop-2-en-1-amine
CID 174516736
(E)-N-(2,2,2-trifluoroethyl)but-2-enamide
CID 88885925
(Z)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 88970861
(E)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 89037402
(E)-4,4,4-trifluoro-3-methyl-N-prop-2-enylbut-2-enamide
CID 89976344
4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 123567610
3-methyl-N-(1,1,1-trifluoropropan-2-yl)but-2-enamide
CID 123816953
4,4,4-trifluoro-3-methyl-N-prop-2-enylbut-2-enamide
CID 124018479
(E)-5,5,5-trifluoro-N-propan-2-ylpent-2-enamide
CID 129276310
(E)-4,4,4-trifluoro-N-propan-2-ylbut-2-enamide
CID 129290559

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
The IUPAC name of ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide (CID 162375381) is ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
The canonical SMILES for ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide is CC.CC(C)NC(=O)/C=C/CN(C)CC(F)(F)F.
What is the InChIKey of ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
The InChIKey is PQDCGIKHUOYLMA-FXRZFVDSSA-N. The full InChI is InChI=1S/C10H17F3N2O.C2H6/c1-8(2)14-9(16)5-4-6-15(3)7-10(11,12)13;1-2/h4-5,8H,6-7H2,1-3H3,(H,14,16);1-2H3/b5-4+;.
What are the key properties of ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide has a molecular weight of 268.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 162375381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).