1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene

C13H13F3O — CID 71569630

IUPAC1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene
SMILESCc1ccc(/C=C/CO/C=C/C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O/c1-11-4-6-12(7-5-11)3-2-9-17-10-8-13(14,15)16/h2-8,10H,9H2,1H3/b3-2+,10-8+
InChIKeyNGNQJBKBVYZSST-QFMFQGICSA-N
MW242.24 g/mol
LogP4.10
Rot. Bonds4

About 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene

1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene (PubChem CID 71569630) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene
PubChem CID71569630
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene
SMILESCc1ccc(/C=C/CO/C=C/C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O/c1-11-4-6-12(7-5-11)3-2-9-17-10-8-13(14,15)16/h2-8,10H,9H2,1H3/b3-2+,10-8+
InChIKeyNGNQJBKBVYZSST-QFMFQGICSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene?
The IUPAC name of 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene (CID 71569630) is 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene.
What is the SMILES notation for 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene?
The canonical SMILES for 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene is Cc1ccc(/C=C/CO/C=C/C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene?
The InChIKey is NGNQJBKBVYZSST-QFMFQGICSA-N. The full InChI is InChI=1S/C13H13F3O/c1-11-4-6-12(7-5-11)3-2-9-17-10-8-13(14,15)16/h2-8,10H,9H2,1H3/b3-2+,10-8+.
What are the key properties of 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene?
1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene has a molecular weight of 242.24 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-[(E)-3,3,3-trifluoroprop-1-enoxy]prop-1-enyl]benzene is sourced from PubChem (CID 71569630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).