5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene

C10H12ClF — CID 123723275

IUPAC5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(F)=C(C)C(Cl)=CC1C
InChIInChI=1S/C10H12ClF/c1-6-4-9(11)8(3)10(12)5-7(6)2/h4-6H,1-3H3
InChIKeyZXXRCNFURLJSRR-UHFFFAOYSA-N
MW186.66 g/mol
LogP3.95
Rot. Bonds

About 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene

5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene (PubChem CID 123723275) has the molecular formula C10H12ClF and a molecular weight of 186.66 g/mol. Its IUPAC name is 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene
PubChem CID123723275
Molecular FormulaC10H12ClF
Molecular Weight186.66 g/mol
Exact Mass186.06
IUPAC Name5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(F)=C(C)C(Cl)=CC1C
InChIInChI=1S/C10H12ClF/c1-6-4-9(11)8(3)10(12)5-7(6)2/h4-6H,1-3H3
InChIKeyZXXRCNFURLJSRR-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene?
The IUPAC name of 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene (CID 123723275) is 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene is CC1=CC(F)=C(C)C(Cl)=CC1C.
What is the InChIKey of 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene?
The InChIKey is ZXXRCNFURLJSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF/c1-6-4-9(11)8(3)10(12)5-7(6)2/h4-6H,1-3H3.
What are the key properties of 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene?
5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene has a molecular weight of 186.66 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-1,4,7-trimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123723275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).