1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene

C11H9F3O — CID 123349767

IUPAC1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene
SMILESC=CC(=C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-3-8(2)9-4-6-10(7-5-9)15-11(12,13)14/h3-7H,1-2H2
InChIKeyFXAGLSRBRGPUKF-UHFFFAOYSA-N
MW214.19 g/mol
LogP3.78
Rot. Bonds3

About 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene

1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 123349767) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene
PubChem CID123349767
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene
SMILESC=CC(=C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-3-8(2)9-4-6-10(7-5-9)15-11(12,13)14/h3-7H,1-2H2
InChIKeyFXAGLSRBRGPUKF-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene
CID 142362556
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N-prop-2-enyl-4-(trifluoromethoxy)benzamide
CID 22616308
CID 59303798
CID 59303798
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
4-buta-1,3-dien-2-ylphenol
CID 88757027
2-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 70481934
1-[(Z)-2-chloro-1,2-difluoroethenyl]-4-(trifluoromethoxy)benzene
CID 59133252
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826
N-chloro-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 145273685

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene (CID 123349767) is 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene is C=CC(=C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene?
The InChIKey is FXAGLSRBRGPUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c1-3-8(2)9-4-6-10(7-5-9)15-11(12,13)14/h3-7H,1-2H2.
What are the key properties of 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene?
1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 214.19 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 1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 123349767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).