1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene

C12H11F3 — CID 169282432

IUPAC1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene
SMILESC=CC(C)(C=C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3/c1-4-12(3,5-2)8-6-9(13)11(15)10(14)7-8/h4-7H,1-2H2,3H3
InChIKeyWZVOVASAUPMAJM-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.73
Rot. Bonds3

About 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene

1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene (PubChem CID 169282432) has the molecular formula C12H11F3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene
PubChem CID169282432
Molecular FormulaC12H11F3
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene
SMILESC=CC(C)(C=C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3/c1-4-12(3,5-2)8-6-9(13)11(15)10(14)7-8/h4-7H,1-2H2,3H3
InChIKeyWZVOVASAUPMAJM-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride
CID 154857245
CID 172764303
CID 172764303
1-bromo-5-tert-butyl-2,3-difluorobenzene
CID 139993631
1-cyclopropyl-1-(3,4,5-trifluorophenyl)ethanol
CID 91655471
5-tert-butyl-2-(4-tert-butyl-2,6-difluorophenyl)-1,3-difluorobenzene
CID 177477426
1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene
CID 169282369
2-tert-butyl-1,3,4,5-tetrafluorobenzene;ethane
CID 155699837
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
4-ethenyl-1,2,3-trifluoro-5-methylbenzene
CID 141314724
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]propan-2-ol
CID 84695519
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]propan-2-amine
CID 117334212
1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
CID 138579646

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene (CID 169282432) is 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene is C=CC(C)(C=C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene?
The InChIKey is WZVOVASAUPMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3/c1-4-12(3,5-2)8-6-9(13)11(15)10(14)7-8/h4-7H,1-2H2,3H3.
What are the key properties of 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene?
1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene has a molecular weight of 212.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene is sourced from PubChem (CID 169282432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).