3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C6H4ClF — CID 71309867

IUPAC3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESF[13c]1[13cH][13cH][13cH][13c](Cl)[13cH]1
InChIInChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyVZHJIJZEOCBKRA-IDEBNGHGSA-N
MW136.50 g/mol
LogP2.48
Rot. Bonds

About 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 71309867) has the molecular formula C6H4ClF and a molecular weight of 136.50 g/mol. Its IUPAC name is 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID71309867
Molecular FormulaC6H4ClF
Molecular Weight136.50 g/mol
Exact Mass136.02
IUPAC Name3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESF[13c]1[13cH][13cH][13cH][13c](Cl)[13cH]1
InChIInChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyVZHJIJZEOCBKRA-IDEBNGHGSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 71309867) is 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is F[13c]1[13cH][13cH][13cH][13c](Cl)[13cH]1.
What is the InChIKey of 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is VZHJIJZEOCBKRA-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 136.50 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 71309867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).