3-fluoro-1-propan-2-ylcyclohexa-1,3-diene

C9H13F — CID 22253897

IUPAC3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(F)=CCC1
InChIInChI=1S/C9H13F/c1-7(2)8-4-3-5-9(10)6-8/h5-7H,3-4H2,1-2H3
InChIKeyZAMQEHIJSKLIAW-UHFFFAOYSA-N
MW140.20 g/mol
LogP3.22
Rot. Bonds1

About 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene

3-fluoro-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 22253897) has the molecular formula C9H13F and a molecular weight of 140.20 g/mol. Its IUPAC name is 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID22253897
Molecular FormulaC9H13F
Molecular Weight140.20 g/mol
Exact Mass140.10
IUPAC Name3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(F)=CCC1
InChIInChI=1S/C9H13F/c1-7(2)8-4-3-5-9(10)6-8/h5-7H,3-4H2,1-2H3
InChIKeyZAMQEHIJSKLIAW-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene (CID 22253897) is 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC(F)=CCC1.
What is the InChIKey of 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is ZAMQEHIJSKLIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F/c1-7(2)8-4-3-5-9(10)6-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
3-fluoro-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 140.20 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 22253897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).