ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine

C17H24F3N5 — CID 165134884

IUPACethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESCC.FC(F)(F)C1=NNC(c2ccc(CN3CCCCC3)cc2)=NN1
InChIInChI=1S/C15H18F3N5.C2H6/c16-15(17,18)14-21-19-13(20-22-14)12-6-4-11(5-7-12)10-23-8-2-1-3-9-23;1-2/h4-7H,1-3,8-10H2,(H,19,20)(H,21,22);1-2H3
InChIKeyBLZXVNHBFOOUSM-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.43
Rot. Bonds3

About ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine

ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 165134884) has the molecular formula C17H24F3N5 and a molecular weight of 355.41 g/mol. Its IUPAC name is ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Nameethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID165134884
Molecular FormulaC17H24F3N5
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC Nameethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESCC.FC(F)(F)C1=NNC(c2ccc(CN3CCCCC3)cc2)=NN1
InChIInChI=1S/C15H18F3N5.C2H6/c16-15(17,18)14-21-19-13(20-22-14)12-6-4-11(5-7-12)10-23-8-2-1-3-9-23;1-2/h4-7H,1-3,8-10H2,(H,19,20)(H,21,22);1-2H3
InChIKeyBLZXVNHBFOOUSM-UHFFFAOYSA-N
XLogP3.43
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 165134884) is ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine is CC.FC(F)(F)C1=NNC(c2ccc(CN3CCCCC3)cc2)=NN1.
What is the InChIKey of ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is BLZXVNHBFOOUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5.C2H6/c16-15(17,18)14-21-19-13(20-22-14)12-6-4-11(5-7-12)10-23-8-2-1-3-9-23;1-2/h4-7H,1-3,8-10H2,(H,19,20)(H,21,22);1-2H3.
What are the key properties of ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine?
ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 355.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 165134884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).