2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene

C14H19F3O — CID 170147141

IUPAC2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene
SMILESC/C=C(\C)OCCC1=CCCC(C(F)(F)F)C=C1
InChIInChI=1S/C14H19F3O/c1-3-11(2)18-10-9-12-5-4-6-13(8-7-12)14(15,16)17/h3,5,7-8,13H,4,6,9-10H2,1-2H3/b11-3+
InChIKeyUYDWFXSOKZMCSQ-QDEBKDIKSA-N
MW260.30 g/mol
LogP4.77
Rot. Bonds4

About 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene

2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene (PubChem CID 170147141) has the molecular formula C14H19F3O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene.

Molecular Properties

Compound Name2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene
PubChem CID170147141
Molecular FormulaC14H19F3O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene
SMILESC/C=C(\C)OCCC1=CCCC(C(F)(F)F)C=C1
InChIInChI=1S/C14H19F3O/c1-3-11(2)18-10-9-12-5-4-6-13(8-7-12)14(15,16)17/h3,5,7-8,13H,4,6,9-10H2,1-2H3/b11-3+
InChIKeyUYDWFXSOKZMCSQ-QDEBKDIKSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene?
The IUPAC name of 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene (CID 170147141) is 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene.
What is the SMILES notation for 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene?
The canonical SMILES for 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene is C/C=C(\C)OCCC1=CCCC(C(F)(F)F)C=C1.
What is the InChIKey of 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene?
The InChIKey is UYDWFXSOKZMCSQ-QDEBKDIKSA-N. The full InChI is InChI=1S/C14H19F3O/c1-3-11(2)18-10-9-12-5-4-6-13(8-7-12)14(15,16)17/h3,5,7-8,13H,4,6,9-10H2,1-2H3/b11-3+.
What are the key properties of 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene?
2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene has a molecular weight of 260.30 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-but-2-en-2-yl]oxyethyl]-5-(trifluoromethyl)cyclohepta-1,3-diene is sourced from PubChem (CID 170147141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).