3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene

C9H11F — CID 91222476

IUPAC3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CCC=C(C)C(F)=C1
InChIInChI=1S/C9H11F/c1-7-4-3-5-8(2)9(10)6-7/h4-6H,3H2,1-2H3
InChIKeyRHXNMSDYTGVUNS-UHFFFAOYSA-N
MW138.18 g/mol
LogP3.14
Rot. Bonds

About 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene

3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene (PubChem CID 91222476) has the molecular formula C9H11F and a molecular weight of 138.18 g/mol. Its IUPAC name is 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
PubChem CID91222476
Molecular FormulaC9H11F
Molecular Weight138.18 g/mol
Exact Mass138.08
IUPAC Name3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CCC=C(C)C(F)=C1
InChIInChI=1S/C9H11F/c1-7-4-3-5-8(2)9(10)6-7/h4-6H,3H2,1-2H3
InChIKeyRHXNMSDYTGVUNS-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene (CID 91222476) is 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene is CC1=CCC=C(C)C(F)=C1.
What is the InChIKey of 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
The InChIKey is RHXNMSDYTGVUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F/c1-7-4-3-5-8(2)9(10)6-7/h4-6H,3H2,1-2H3.
What are the key properties of 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene?
3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene has a molecular weight of 138.18 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 3-fluoro-2,5-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 91222476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).