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

C12H11F3O — CID 142362556

IUPAC1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene
SMILESC=CC(=C)c1ccc(OC(F)(F)F)cc1C
InChIInChI=1S/C12H11F3O/c1-4-8(2)11-6-5-10(7-9(11)3)16-12(13,14)15/h4-7H,1-2H2,3H3
InChIKeyQCSURQPMWDDSMA-UHFFFAOYSA-N
MW228.21 g/mol
LogP4.09
Rot. Bonds3

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

1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene (PubChem CID 142362556) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene
PubChem CID142362556
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene
SMILESC=CC(=C)c1ccc(OC(F)(F)F)cc1C
InChIInChI=1S/C12H11F3O/c1-4-8(2)11-6-5-10(7-9(11)3)16-12(13,14)15/h4-7H,1-2H2,3H3
InChIKeyQCSURQPMWDDSMA-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
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-4-(trifluoromethoxy)benzene
CID 123349767
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride
CID 159105640
1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine
CID 174557658
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 167530793
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-iodo-1-methyl-4-(trifluoromethoxy)benzene
CID 146710880
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
2-methyl-1-propyl-4-(trifluoromethoxy)benzene
CID 118269891

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene (CID 142362556) is 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene is C=CC(=C)c1ccc(OC(F)(F)F)cc1C.
What is the InChIKey of 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is QCSURQPMWDDSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O/c1-4-8(2)11-6-5-10(7-9(11)3)16-12(13,14)15/h4-7H,1-2H2,3H3.
What are the key properties of 1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene?
1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 228.21 g/mol, XLogP of 4.09, 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-2-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 142362556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).