ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one

C12H24F3NO — CID 162375883

IUPACethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C8H12F3NO.2C2H6/c1-7(13)4-3-5-12(2)6-8(9,10)11;2*1-2/h3-4H,5-6H2,1-2H3;2*1-2H3/b4-3+;;
InChIKeyQCHJGRMAHPFCGN-CZEFNJPISA-N
MW255.32 g/mol
LogP3.68
Rot. Bonds4

About ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one

ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one (PubChem CID 162375883) has the molecular formula C12H24F3NO and a molecular weight of 255.32 g/mol. Its IUPAC name is ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one
PubChem CID162375883
Molecular FormulaC12H24F3NO
Molecular Weight255.32 g/mol
Exact Mass255.18
IUPAC Nameethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C8H12F3NO.2C2H6/c1-7(13)4-3-5-12(2)6-8(9,10)11;2*1-2/h3-4H,5-6H2,1-2H3;2*1-2H3/b4-3+;;
InChIKeyQCHJGRMAHPFCGN-CZEFNJPISA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one
CID 90211806
(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one
CID 90211807
(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one
CID 135175894
(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one
CID 135175990
(E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one
CID 135183274
(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
CID 142388492
(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane
CID 142482333
(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one
CID 142482334
(E)-5-(3,3-difluoroazetidin-1-yl)pent-3-en-2-one;ethane
CID 144489355
(E)-5-(3,3-difluoropiperidin-1-yl)pent-3-en-2-one;ethane
CID 144489371
(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one
CID 146478432
(E)-5-(3,3-difluoropyrrolidin-1-yl)pent-3-en-2-one
CID 156204889

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one?
The IUPAC name of ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one (CID 162375883) is ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one.
What is the SMILES notation for ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one?
The canonical SMILES for ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one is CC.CC.CC(=O)/C=C/CN(C)CC(F)(F)F.
What is the InChIKey of ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one?
The InChIKey is QCHJGRMAHPFCGN-CZEFNJPISA-N. The full InChI is InChI=1S/C8H12F3NO.2C2H6/c1-7(13)4-3-5-12(2)6-8(9,10)11;2*1-2/h3-4H,5-6H2,1-2H3;2*1-2H3/b4-3+;;.
What are the key properties of ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one?
ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one has a molecular weight of 255.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-[methyl(2,2,2-trifluoroethyl)amino]pent-3-en-2-one is sourced from PubChem (CID 162375883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).