2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

C13H13F3 — CID 23268393

IUPAC2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)C#CC1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C13H13F3/c1-8(2)3-6-11-9-4-5-10(7-9)12(11)13(14,15)16/h4-5,8-10H,7H2,1-2H3
InChIKeyRKLGAOAPVXNXHY-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.71
Rot. Bonds

About 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 23268393) has the molecular formula C13H13F3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID23268393
Molecular FormulaC13H13F3
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)C#CC1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C13H13F3/c1-8(2)3-6-11-9-4-5-10(7-9)12(11)13(14,15)16/h4-5,8-10H,7H2,1-2H3
InChIKeyRKLGAOAPVXNXHY-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 594623
8,8-Difluoro-2,6-dimethyltetradec-2-en-9-yne
CID 176432622
(1R,4S)-2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 10489505
Cqlqodnnbnpeor-uhfffaoysa-
CID 23267189
3-(3,3,3-Trifluoroprop-1-en-2-yl)cyclohexene
CID 14295660
2-(Trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 23268650
1-Methyl-5-(trifluoromethyl)cyclohexene
CID 89002934
1-Methyl-6-(trifluoromethyl)cyclohexene
CID 89043035
1-Methyl-4-(trifluoromethyl)cyclohexene
CID 89043126
4-Methyl-1-(trifluoromethyl)cyclohexene
CID 89141465
4-(Fluoromethyl)-1-prop-1-ynylcyclohexene
CID 89176414
1-Prop-1-ynyl-4-(trifluoromethyl)cyclohexene
CID 89259715

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (CID 23268393) is 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is CC(C)C#CC1=C(C(F)(F)F)C2C=CC1C2.
What is the InChIKey of 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is RKLGAOAPVXNXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3/c1-8(2)3-6-11-9-4-5-10(7-9)12(11)13(14,15)16/h4-5,8-10H,7H2,1-2H3.
What are the key properties of 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 226.24 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 23268393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).