methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate

C7H8F3NO3 — CID 46217578

IUPACmethyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate
SMILESCOC(=O)/C(NC=O)=C(\C)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-4(7(8,9)10)5(11-3-12)6(13)14-2/h3H,1-2H3,(H,11,12)/b5-4-
InChIKeyFULHLXODPXRDMG-PLNGDYQASA-N
MW211.14 g/mol
LogP0.74
Rot. Bonds3

About methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate

methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate (PubChem CID 46217578) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate
PubChem CID46217578
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Namemethyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate
SMILESCOC(=O)/C(NC=O)=C(\C)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-4(7(8,9)10)5(11-3-12)6(13)14-2/h3H,1-2H3,(H,11,12)/b5-4-
InChIKeyFULHLXODPXRDMG-PLNGDYQASA-N
XLogP0.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate (CID 46217578) is methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate is COC(=O)/C(NC=O)=C(\C)C(F)(F)F.
What is the InChIKey of methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate?
The InChIKey is FULHLXODPXRDMG-PLNGDYQASA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-4(7(8,9)10)5(11-3-12)6(13)14-2/h3H,1-2H3,(H,11,12)/b5-4-.
What are the key properties of methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate?
methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate has a molecular weight of 211.14 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate is sourced from PubChem (CID 46217578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).