6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile

C13H11ClFN — CID 164528990

IUPAC6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile
SMILESN#Cc1cc(F)c(Cl)c2c1C1CCC2CC1
InChIInChI=1S/C13H11ClFN/c14-13-10(15)5-9(6-16)11-7-1-3-8(4-2-7)12(11)13/h5,7-8H,1-4H2
InChIKeyGMWGQXFDCPJGAN-UHFFFAOYSA-N
MW235.69 g/mol
LogP4.11
Rot. Bonds

About 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile

6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile (PubChem CID 164528990) has the molecular formula C13H11ClFN and a molecular weight of 235.69 g/mol. Its IUPAC name is 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile
PubChem CID164528990
Molecular FormulaC13H11ClFN
Molecular Weight235.69 g/mol
Exact Mass235.06
IUPAC Name6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile
SMILESN#Cc1cc(F)c(Cl)c2c1C1CCC2CC1
InChIInChI=1S/C13H11ClFN/c14-13-10(15)5-9(6-16)11-7-1-3-8(4-2-7)12(11)13/h5,7-8H,1-4H2
InChIKeyGMWGQXFDCPJGAN-UHFFFAOYSA-N
XLogP4.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile?
The IUPAC name of 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile (CID 164528990) is 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile?
The canonical SMILES for 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile is N#Cc1cc(F)c(Cl)c2c1C1CCC2CC1.
What is the InChIKey of 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile?
The InChIKey is GMWGQXFDCPJGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN/c14-13-10(15)5-9(6-16)11-7-1-3-8(4-2-7)12(11)13/h5,7-8H,1-4H2.
What are the key properties of 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile?
6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile has a molecular weight of 235.69 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile is sourced from PubChem (CID 164528990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).