(Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile

C13H12F3NO — CID 135077759

IUPAC(Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile
SMILESCCO/C(=C(\C#N)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-2-18-12(13(14,15)16)11(9-17)8-10-6-4-3-5-7-10/h3-7H,2,8H2,1H3/b12-11-
InChIKeyRFGIAIUQAXOADA-QXMHVHEDSA-N
MW255.24 g/mol
LogP3.61
Rot. Bonds4

About (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile

(Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile (PubChem CID 135077759) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile
PubChem CID135077759
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile
SMILESCCO/C(=C(\C#N)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-2-18-12(13(14,15)16)11(9-17)8-10-6-4-3-5-7-10/h3-7H,2,8H2,1H3/b12-11-
InChIKeyRFGIAIUQAXOADA-QXMHVHEDSA-N
XLogP3.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile?
The IUPAC name of (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile (CID 135077759) is (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile.
What is the SMILES notation for (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile?
The canonical SMILES for (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile is CCO/C(=C(\C#N)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile?
The InChIKey is RFGIAIUQAXOADA-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-2-18-12(13(14,15)16)11(9-17)8-10-6-4-3-5-7-10/h3-7H,2,8H2,1H3/b12-11-.
What are the key properties of (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile?
(Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile has a molecular weight of 255.24 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile is sourced from PubChem (CID 135077759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).