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

C16H14F3N3 — CID 73012819

IUPAC5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)NC2CCN3C2)c1
InChIInChI=1S/C16H14F3N3/c17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-5,8,12H,6-7,9H2,(H,20,21)
InChIKeyJKOBUNRCMFSSAA-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.77
Rot. Bonds1

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

5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 73012819) has the molecular formula C16H14F3N3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID73012819
Molecular FormulaC16H14F3N3
Molecular Weight305.30 g/mol
Exact Mass305.11
IUPAC Name5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)NC2CCN3C2)c1
InChIInChI=1S/C16H14F3N3/c17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-5,8,12H,6-7,9H2,(H,20,21)
InChIKeyJKOBUNRCMFSSAA-UHFFFAOYSA-N
XLogP3.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 73012819) is 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)c1cccc(-c2ccc3c(n2)NC2CCN3C2)c1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is JKOBUNRCMFSSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3/c17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-5,8,12H,6-7,9H2,(H,20,21).
What are the key properties of 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 305.30 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 73012819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).