1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene

C13H15F3O — CID 70222036

IUPAC1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene
SMILESC=C(C)C(C)(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-9(2)12(3,4)10-5-7-11(8-6-10)17-13(14,15)16/h5-8H,1H2,2-4H3
InChIKeyHPDJPHBBEAJMQM-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.44
Rot. Bonds3

About 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene

1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene (PubChem CID 70222036) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene
PubChem CID70222036
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene
SMILESC=C(C)C(C)(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-9(2)12(3,4)10-5-7-11(8-6-10)17-13(14,15)16/h5-8H,1H2,2-4H3
InChIKeyHPDJPHBBEAJMQM-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 105005386
1-[(3S)-3-methylpent-1-en-3-yl]-4-(trifluoromethoxy)benzene
CID 169282336
1-(3-methylpent-1-en-3-yl)-4-(trifluoromethoxy)benzene
CID 170248741
1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene
CID 134341639
pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride
CID 19040918
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
[4-(trifluoromethoxy)phenyl]phosphane;hydrochloride
CID 171933025
1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene
CID 165460833
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
1-buta-1,3-dien-2-yl-4-(trifluoromethoxy)benzene
CID 123349767

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene (CID 70222036) is 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene is C=C(C)C(C)(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is HPDJPHBBEAJMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-9(2)12(3,4)10-5-7-11(8-6-10)17-13(14,15)16/h5-8H,1H2,2-4H3.
What are the key properties of 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene?
1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 244.26 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 70222036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).