4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C16H15ClFN3 — CID 121359546

IUPAC4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFCc1cccc(-c2nc3c(cc2Cl)N2CCC(C2)N3)c1
InChIInChI=1S/C16H15ClFN3/c17-13-7-14-16(19-12-4-5-21(14)9-12)20-15(13)11-3-1-2-10(6-11)8-18/h1-3,6-7,12H,4-5,8-9H2,(H,19,20)
InChIKeyGFBMDSLXMMOJPY-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.88
Rot. Bonds2

About 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 121359546) has the molecular formula C16H15ClFN3 and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID121359546
Molecular FormulaC16H15ClFN3
Molecular Weight303.77 g/mol
Exact Mass303.09
IUPAC Name4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFCc1cccc(-c2nc3c(cc2Cl)N2CCC(C2)N3)c1
InChIInChI=1S/C16H15ClFN3/c17-13-7-14-16(19-12-4-5-21(14)9-12)20-15(13)11-3-1-2-10(6-11)8-18/h1-3,6-7,12H,4-5,8-9H2,(H,19,20)
InChIKeyGFBMDSLXMMOJPY-UHFFFAOYSA-N
XLogP3.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 121359546) is 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is FCc1cccc(-c2nc3c(cc2Cl)N2CCC(C2)N3)c1.
What is the InChIKey of 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is GFBMDSLXMMOJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c17-13-7-14-16(19-12-4-5-21(14)9-12)20-15(13)11-3-1-2-10(6-11)8-18/h1-3,6-7,12H,4-5,8-9H2,(H,19,20).
What are the key properties of 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 303.77 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(fluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 121359546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).