4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne

C10H11F — CID 131994450

IUPAC4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne
SMILESCC1=C(CF)C#CC(C)C=C1
InChIInChI=1S/C10H11F/c1-8-3-5-9(2)10(7-11)6-4-8/h3,5,8H,7H2,1-2H3
InChIKeyLETQVYAWRAWMIF-UHFFFAOYSA-N
MW150.20 g/mol
LogP2.48
Rot. Bonds1

About 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne

4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne (PubChem CID 131994450) has the molecular formula C10H11F and a molecular weight of 150.20 g/mol. Its IUPAC name is 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne
PubChem CID131994450
Molecular FormulaC10H11F
Molecular Weight150.20 g/mol
Exact Mass150.08
IUPAC Name4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne
SMILESCC1=C(CF)C#CC(C)C=C1
InChIInChI=1S/C10H11F/c1-8-3-5-9(2)10(7-11)6-4-8/h3,5,8H,7H2,1-2H3
InChIKeyLETQVYAWRAWMIF-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 52.48
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 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne?
The IUPAC name of 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne (CID 131994450) is 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne.
What is the SMILES notation for 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne?
The canonical SMILES for 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne is CC1=C(CF)C#CC(C)C=C1.
What is the InChIKey of 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne?
The InChIKey is LETQVYAWRAWMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F/c1-8-3-5-9(2)10(7-11)6-4-8/h3,5,8H,7H2,1-2H3.
What are the key properties of 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne?
4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne has a molecular weight of 150.20 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 131994450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).