4,4,4-trifluoro-3-methylbut-2-enehydrazide

C5H7F3N2O — CID 173391073

IUPAC4,4,4-trifluoro-3-methylbut-2-enehydrazide
SMILESCC(=CC(=O)NN)C(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-3(5(6,7)8)2-4(11)10-9/h2H,9H2,1H3,(H,10,11)
InChIKeyWRLYTXVESSHQAY-UHFFFAOYSA-N
MW168.12 g/mol
LogP0.48
Rot. Bonds1

About 4,4,4-trifluoro-3-methylbut-2-enehydrazide

4,4,4-trifluoro-3-methylbut-2-enehydrazide (PubChem CID 173391073) has the molecular formula C5H7F3N2O and a molecular weight of 168.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylbut-2-enehydrazide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylbut-2-enehydrazide
PubChem CID173391073
Molecular FormulaC5H7F3N2O
Molecular Weight168.12 g/mol
Exact Mass168.05
IUPAC Name4,4,4-trifluoro-3-methylbut-2-enehydrazide
SMILESCC(=CC(=O)NN)C(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-3(5(6,7)8)2-4(11)10-9/h2H,9H2,1H3,(H,10,11)
InChIKeyWRLYTXVESSHQAY-UHFFFAOYSA-N
XLogP0.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methylbut-2-enehydrazide?
The IUPAC name of 4,4,4-trifluoro-3-methylbut-2-enehydrazide (CID 173391073) is 4,4,4-trifluoro-3-methylbut-2-enehydrazide.
What is the SMILES notation for 4,4,4-trifluoro-3-methylbut-2-enehydrazide?
The canonical SMILES for 4,4,4-trifluoro-3-methylbut-2-enehydrazide is CC(=CC(=O)NN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylbut-2-enehydrazide?
The InChIKey is WRLYTXVESSHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O/c1-3(5(6,7)8)2-4(11)10-9/h2H,9H2,1H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-3-methylbut-2-enehydrazide?
4,4,4-trifluoro-3-methylbut-2-enehydrazide has a molecular weight of 168.12 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methylbut-2-enehydrazide is sourced from PubChem (CID 173391073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).