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

C14H15F3 — CID 23267189

IUPAC2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)C#CC1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C14H15F3/c1-13(2,3)7-6-11-9-4-5-10(8-9)12(11)14(15,16)17/h4-5,9-10H,8H2,1-3H3
InChIKeyCQLQODNNBNPEOR-UHFFFAOYSA-N
MW240.27 g/mol
LogP4.10
Rot. Bonds

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

2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 23267189) has the molecular formula C14H15F3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID23267189
Molecular FormulaC14H15F3
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)C#CC1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C14H15F3/c1-13(2,3)7-6-11-9-4-5-10(8-9)12(11)14(15,16)17/h4-5,9-10H,8H2,1-3H3
InChIKeyCQLQODNNBNPEOR-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 54.10
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-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)bicyclo[2.2.1]hepta-2,5-diene
CID 20760925
4-(Fluoromethyl)-1-prop-1-ynylcyclohexene
CID 89176414
1-Prop-1-ynyl-4-(trifluoromethyl)cyclohexene
CID 89259715
1-Ethynyl-4-(trifluoromethyl)cyclohexene
CID 171649901
7-Propan-2-ylidene-2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 13300003
2-But-2-ynyl-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 23268260
2-(3-Methylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 23268393
2,3-Bis(difluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 162536193
1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 162576507
2,3-Bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene
CID 85263707
(1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene
CID 10773432

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (CID 23267189) is 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is CC(C)(C)C#CC1=C(C(F)(F)F)C2C=CC1C2.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is CQLQODNNBNPEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3/c1-13(2,3)7-6-11-9-4-5-10(8-9)12(11)14(15,16)17/h4-5,9-10H,8H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 240.27 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 23267189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).