2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene

C11H11F — CID 155337308

IUPAC2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene
SMILESCC#CC1=CCC=C(F)C(C)=C1
InChIInChI=1S/C11H11F/c1-3-5-10-6-4-7-11(12)9(2)8-10/h6-8H,4H2,1-2H3
InChIKeyZSYQEHAMHWHXSN-UHFFFAOYSA-N
MW162.21 g/mol
LogP3.14
Rot. Bonds

About 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene

2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene (PubChem CID 155337308) has the molecular formula C11H11F and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene
PubChem CID155337308
Molecular FormulaC11H11F
Molecular Weight162.21 g/mol
Exact Mass162.08
IUPAC Name2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene
SMILESCC#CC1=CCC=C(F)C(C)=C1
InChIInChI=1S/C11H11F/c1-3-5-10-6-4-7-11(12)9(2)8-10/h6-8H,4H2,1-2H3
InChIKeyZSYQEHAMHWHXSN-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 53.14
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 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
The IUPAC name of 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene (CID 155337308) is 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene is CC#CC1=CCC=C(F)C(C)=C1.
What is the InChIKey of 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
The InChIKey is ZSYQEHAMHWHXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F/c1-3-5-10-6-4-7-11(12)9(2)8-10/h6-8H,4H2,1-2H3.
What are the key properties of 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene has a molecular weight of 162.21 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-prop-1-ynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 155337308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).