4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile

C12H8F5NO — CID 54556079

IUPAC4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile
SMILESCOC(=C(C#N)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F5NO/c1-19-10(11(13,14)12(15,16)17)9(7-18)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyZNGJTFVPSLGQIC-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.77
Rot. Bonds3

About 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile

4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile (PubChem CID 54556079) has the molecular formula C12H8F5NO and a molecular weight of 277.19 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile
PubChem CID54556079
Molecular FormulaC12H8F5NO
Molecular Weight277.19 g/mol
Exact Mass277.05
IUPAC Name4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile
SMILESCOC(=C(C#N)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F5NO/c1-19-10(11(13,14)12(15,16)17)9(7-18)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyZNGJTFVPSLGQIC-UHFFFAOYSA-N
XLogP3.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile?
The IUPAC name of 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile (CID 54556079) is 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile?
The canonical SMILES for 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile is COC(=C(C#N)c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile?
The InChIKey is ZNGJTFVPSLGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO/c1-19-10(11(13,14)12(15,16)17)9(7-18)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile?
4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile has a molecular weight of 277.19 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile is sourced from PubChem (CID 54556079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).