1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene

C13H15F3O — CID 11042970

IUPAC1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene
SMILESCCCCO/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-2-3-9-17-10-8-11-4-6-12(7-5-11)13(14,15)16/h4-8,10H,2-3,9H2,1H3/b10-8+
InChIKeySUPQVNPWQFSWQB-CSKARUKUSA-N
MW244.26 g/mol
LogP4.49
Rot. Bonds5

About 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene

1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene (PubChem CID 11042970) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene
PubChem CID11042970
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene
SMILESCCCCO/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-2-3-9-17-10-8-11-4-6-12(7-5-11)13(14,15)16/h4-8,10H,2-3,9H2,1H3/b10-8+
InChIKeySUPQVNPWQFSWQB-CSKARUKUSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.49
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-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene (CID 11042970) is 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene is CCCCO/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene?
The InChIKey is SUPQVNPWQFSWQB-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15F3O/c1-2-3-9-17-10-8-11-4-6-12(7-5-11)13(14,15)16/h4-8,10H,2-3,9H2,1H3/b10-8+.
What are the key properties of 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene?
1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene has a molecular weight of 244.26 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-butoxyethenyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 11042970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).