methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate

C8H12F3NO2 — CID 123281768

IUPACmethyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
SMILESCOC(=O)CNCC=C(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(8(9,10)11)3-4-12-5-7(13)14-2/h3,12H,4-5H2,1-2H3
InChIKeyFBLXTOJZLGHPOK-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate

methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate (PubChem CID 123281768) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
PubChem CID123281768
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
SMILESCOC(=O)CNCC=C(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(8(9,10)11)3-4-12-5-7(13)14-2/h3,12H,4-5H2,1-2H3
InChIKeyFBLXTOJZLGHPOK-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
The IUPAC name of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate (CID 123281768) is methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
The canonical SMILES for methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate is COC(=O)CNCC=C(C)C(F)(F)F.
What is the InChIKey of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
The InChIKey is FBLXTOJZLGHPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(8(9,10)11)3-4-12-5-7(13)14-2/h3,12H,4-5H2,1-2H3.
What are the key properties of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate 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-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate is sourced from PubChem (CID 123281768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).