methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate

C8H12F3NO2 — CID 103235332

IUPACmethyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(7(13)14-2)3-4-12-5-8(9,10)11/h3,12H,4-5H2,1-2H3
InChIKeyNBEPJNSESZTBGL-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate

methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate (PubChem CID 103235332) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
PubChem CID103235332
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(7(13)14-2)3-4-12-5-8(9,10)11/h3,12H,4-5H2,1-2H3
InChIKeyNBEPJNSESZTBGL-UHFFFAOYSA-N
XLogP1.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoate
CID 103250360
Ethyl 2-[(2,2-difluoroethylamino)methyl]prop-2-enoate
CID 103260445
ethyl (E)-4-(2,2-difluoroethylamino)but-2-enoate
CID 115406593
Ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate
CID 175161050
Methyl 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoate
CID 77074140
Methyl 2-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 77074859
Methyl 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 77075063
Methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoate
CID 77076550
ethyl (E)-4-(2,2,2-trifluoroethylamino)but-2-enoate
CID 80546468
ethyl (E)-4-(3,3,3-trifluoropropylamino)but-2-enoate
CID 80547583
Methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
CID 103235309
2-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate (CID 103235332) is methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate is COC(=O)C(C)=CCNCC(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
The InChIKey is NBEPJNSESZTBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(7(13)14-2)3-4-12-5-8(9,10)11/h3,12H,4-5H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate has a molecular weight of 211.18 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate is sourced from PubChem (CID 103235332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).