3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine

C16H8F6N4 — CID 13085045

IUPAC3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C16H8F6N4/c17-15(18,19)11-5-1-9(2-6-11)13-23-25-14(26-24-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H
InChIKeyMXNIGWQFLFFZCH-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.64
Rot. Bonds2

About 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine

3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine (PubChem CID 13085045) has the molecular formula C16H8F6N4 and a molecular weight of 370.26 g/mol. Its IUPAC name is 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
PubChem CID13085045
Molecular FormulaC16H8F6N4
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C16H8F6N4/c17-15(18,19)11-5-1-9(2-6-11)13-23-25-14(26-24-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H
InChIKeyMXNIGWQFLFFZCH-UHFFFAOYSA-N
XLogP4.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine (CID 13085045) is 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine is FC(F)(F)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The InChIKey is MXNIGWQFLFFZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N4/c17-15(18,19)11-5-1-9(2-6-11)13-23-25-14(26-24-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H.
What are the key properties of 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine has a molecular weight of 370.26 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine is sourced from PubChem (CID 13085045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).