(3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene

C12H11F3O — CID 10728032

IUPAC(3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene
SMILESCCOC(=C=Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O/c1-2-16-11(12(13,14)15)9-8-10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyGARYIVHINHDJQR-UHFFFAOYSA-N
MW228.21 g/mol
LogP3.78
Rot. Bonds3

About (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene

(3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene (PubChem CID 10728032) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene.

Molecular Properties

Compound Name(3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene
PubChem CID10728032
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name(3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene
SMILESCCOC(=C=Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O/c1-2-16-11(12(13,14)15)9-8-10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyGARYIVHINHDJQR-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.78
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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Related Compounds

Ethyl styryl ether
CID 5383414
Benzene, (2-methoxyethenyl)-
CID 5368493
(2,2-Difluoropropyl)benzene
CID 285390
(1,1-Difluoroethyl)benzene
CID 10942535
Triethoxy(4-(trifluoromethyl)phenyl)silane
CID 11858742
[1,2-Difluoro-2-(heptafluoropropoxy)ethenyl]benzene
CID 71414201
[(E)-2-Methoxyethenyl]benzene
CID 107588
(E)-beta-Methoxy-alpha-methylstyrene
CID 3034642
ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate
CID 10727923
Trimethyl-[4-(trifluoromethyl)phenyl]stannane
CID 13499770
Trimethyl[2-(trifluoromethyl)phenyl]stannane
CID 13587342
1-Methoxy-2-[4-(trifluoromethyl)phenyl]ethene
CID 21459450

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene?
The IUPAC name of (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene (CID 10728032) is (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene.
What is the SMILES notation for (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene?
The canonical SMILES for (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene is CCOC(=C=Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene?
The InChIKey is GARYIVHINHDJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O/c1-2-16-11(12(13,14)15)9-8-10-6-4-3-5-7-10/h3-8H,2H2,1H3.
What are the key properties of (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene?
(3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene has a molecular weight of 228.21 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene is sourced from PubChem (CID 10728032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).