7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne

C10H9F3 — CID 121460329

IUPAC7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
SMILESCC1(C)C#CC=CC(C(F)(F)F)=C1
InChIInChI=1S/C10H9F3/c1-9(2)6-4-3-5-8(7-9)10(11,12)13/h3,5,7H,1-2H3
InChIKeyBBRVVXAOOSJNKZ-UHFFFAOYSA-N
MW186.18 g/mol
LogP3.07
Rot. Bonds

About 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne

7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne (PubChem CID 121460329) has the molecular formula C10H9F3 and a molecular weight of 186.18 g/mol. Its IUPAC name is 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
PubChem CID121460329
Molecular FormulaC10H9F3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
SMILESCC1(C)C#CC=CC(C(F)(F)F)=C1
InChIInChI=1S/C10H9F3/c1-9(2)6-4-3-5-8(7-9)10(11,12)13/h3,5,7H,1-2H3
InChIKeyBBRVVXAOOSJNKZ-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
The IUPAC name of 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne (CID 121460329) is 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne.
What is the SMILES notation for 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
The canonical SMILES for 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne is CC1(C)C#CC=CC(C(F)(F)F)=C1.
What is the InChIKey of 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
The InChIKey is BBRVVXAOOSJNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3/c1-9(2)6-4-3-5-8(7-9)10(11,12)13/h3,5,7H,1-2H3.
What are the key properties of 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne has a molecular weight of 186.18 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 121460329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).