methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate

C8H8F5NO3 — CID 135889697

IUPACmethyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F5NO3/c1-3(15)4(6(16)17-2)5(14)7(9,10)8(11,12)13/h14-15H,1-2H3/b4-3+,14-5+
InChIKeyDRNNOUDFGAFDHW-ORRXZRLISA-N
MW261.15 g/mol
LogP2.21
Rot. Bonds3

About methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate

methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate (PubChem CID 135889697) has the molecular formula C8H8F5NO3 and a molecular weight of 261.15 g/mol. Its IUPAC name is methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate.

Molecular Properties

Compound Namemethyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate
PubChem CID135889697
Molecular FormulaC8H8F5NO3
Molecular Weight261.15 g/mol
Exact Mass261.04
IUPAC Namemethyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F5NO3/c1-3(15)4(6(16)17-2)5(14)7(9,10)8(11,12)13/h14-15H,1-2H3/b4-3+,14-5+
InChIKeyDRNNOUDFGAFDHW-ORRXZRLISA-N
XLogP2.21
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate?
The IUPAC name of methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate (CID 135889697) is methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate.
What is the SMILES notation for methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate?
The canonical SMILES for methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate is [H]/N=C(C(\C(=O)OC)=C(\C)O)/C(F)(F)C(F)(F)F.
What is the InChIKey of methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate?
The InChIKey is DRNNOUDFGAFDHW-ORRXZRLISA-N. The full InChI is InChI=1S/C8H8F5NO3/c1-3(15)4(6(16)17-2)5(14)7(9,10)8(11,12)13/h14-15H,1-2H3/b4-3+,14-5+.
What are the key properties of methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate?
methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate has a molecular weight of 261.15 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4,4,5,5,5-pentafluoro-2-(1-hydroxyethylidene)-3-iminopentanoate is sourced from PubChem (CID 135889697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).