methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate

C11H18F3NO2 — CID 77101218

IUPACmethyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCCC(=CCN(CC)CC(F)(F)F)C(=O)OC
InChIInChI=1S/C11H18F3NO2/c1-4-9(10(16)17-3)6-7-15(5-2)8-11(12,13)14/h6H,4-5,7-8H2,1-3H3
InChIKeyYOYPSNATWZZHQB-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.38
Rot. Bonds6

About methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate

methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate (PubChem CID 77101218) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
PubChem CID77101218
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCCC(=CCN(CC)CC(F)(F)F)C(=O)OC
InChIInChI=1S/C11H18F3NO2/c1-4-9(10(16)17-3)6-7-15(5-2)8-11(12,13)14/h6H,4-5,7-8H2,1-3H3
InChIKeyYOYPSNATWZZHQB-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
Methyl 2-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 77076554
Methyl 2-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 77101308
2-Ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101309
2-Ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101326
Methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-ethylbut-2-enoate
CID 77101543
Methyl 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 77101545
2-Ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101660
Methyl 2-ethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 77101661

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate (CID 77101218) is methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate is CCC(=CCN(CC)CC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The InChIKey is YOYPSNATWZZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-4-9(10(16)17-3)6-7-15(5-2)8-11(12,13)14/h6H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate has a molecular weight of 253.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoate is sourced from PubChem (CID 77101218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).