1-fluoro-3,7-dimethylcyclohepta-1,3-diene

C9H13F — CID 145318175

IUPAC1-fluoro-3,7-dimethylcyclohepta-1,3-diene
SMILESCC1=CCCC(C)C(F)=C1
InChIInChI=1S/C9H13F/c1-7-4-3-5-8(2)9(10)6-7/h4,6,8H,3,5H2,1-2H3
InChIKeyNJYHWFRXUPUSKQ-UHFFFAOYSA-N
MW140.20 g/mol
LogP3.22
Rot. Bonds

About 1-fluoro-3,7-dimethylcyclohepta-1,3-diene

1-fluoro-3,7-dimethylcyclohepta-1,3-diene (PubChem CID 145318175) has the molecular formula C9H13F and a molecular weight of 140.20 g/mol. Its IUPAC name is 1-fluoro-3,7-dimethylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3,7-dimethylcyclohepta-1,3-diene
PubChem CID145318175
Molecular FormulaC9H13F
Molecular Weight140.20 g/mol
Exact Mass140.10
IUPAC Name1-fluoro-3,7-dimethylcyclohepta-1,3-diene
SMILESCC1=CCCC(C)C(F)=C1
InChIInChI=1S/C9H13F/c1-7-4-3-5-8(2)9(10)6-7/h4,6,8H,3,5H2,1-2H3
InChIKeyNJYHWFRXUPUSKQ-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-fluoro-3,7-dimethylcyclohepta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,7-dimethylcyclohepta-1,3-diene?
The IUPAC name of 1-fluoro-3,7-dimethylcyclohepta-1,3-diene (CID 145318175) is 1-fluoro-3,7-dimethylcyclohepta-1,3-diene.
What is the SMILES notation for 1-fluoro-3,7-dimethylcyclohepta-1,3-diene?
The canonical SMILES for 1-fluoro-3,7-dimethylcyclohepta-1,3-diene is CC1=CCCC(C)C(F)=C1.
What is the InChIKey of 1-fluoro-3,7-dimethylcyclohepta-1,3-diene?
The InChIKey is NJYHWFRXUPUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F/c1-7-4-3-5-8(2)9(10)6-7/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 1-fluoro-3,7-dimethylcyclohepta-1,3-diene?
1-fluoro-3,7-dimethylcyclohepta-1,3-diene has a molecular weight of 140.20 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,7-dimethylcyclohepta-1,3-diene is sourced from PubChem (CID 145318175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).