5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene

C9H10ClF — CID 123828485

IUPAC5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(F)=CC(Cl)=CC1C
InChIInChI=1S/C9H10ClF/c1-6-3-8(10)5-9(11)4-7(6)2/h3-6H,1-2H3
InChIKeyYNPBHUCRCGPROT-UHFFFAOYSA-N
MW172.63 g/mol
LogP3.56
Rot. Bonds

About 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene

5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 123828485) has the molecular formula C9H10ClF and a molecular weight of 172.63 g/mol. Its IUPAC name is 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene
PubChem CID123828485
Molecular FormulaC9H10ClF
Molecular Weight172.63 g/mol
Exact Mass172.05
IUPAC Name5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(F)=CC(Cl)=CC1C
InChIInChI=1S/C9H10ClF/c1-6-3-8(10)5-9(11)4-7(6)2/h3-6H,1-2H3
InChIKeyYNPBHUCRCGPROT-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 53.56
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-1,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene (CID 123828485) is 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene is CC1=CC(F)=CC(Cl)=CC1C.
What is the InChIKey of 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is YNPBHUCRCGPROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF/c1-6-3-8(10)5-9(11)4-7(6)2/h3-6H,1-2H3.
What are the key properties of 5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene?
5-chloro-3-fluoro-1,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 172.63 g/mol, XLogP of 3.56, 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-1,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123828485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).