4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

C14H14F3N7 — CID 166301502

IUPAC4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(n3nnnc3N)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N7/c15-14(16,17)11-7-9(8-18)1-2-12(11)23-5-3-10(4-6-23)24-13(19)20-21-22-24/h1-2,7,10H,3-6H2,(H2,19,20,22)
InChIKeyBIBIFHREIYBKON-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.99
Rot. Bonds2

About 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 166301502) has the molecular formula C14H14F3N7 and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID166301502
Molecular FormulaC14H14F3N7
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(n3nnnc3N)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N7/c15-14(16,17)11-7-9(8-18)1-2-12(11)23-5-3-10(4-6-23)24-13(19)20-21-22-24/h1-2,7,10H,3-6H2,(H2,19,20,22)
InChIKeyBIBIFHREIYBKON-UHFFFAOYSA-N
XLogP1.99
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 166301502) is 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(n3nnnc3N)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BIBIFHREIYBKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7/c15-14(16,17)11-7-9(8-18)1-2-12(11)23-5-3-10(4-6-23)24-13(19)20-21-22-24/h1-2,7,10H,3-6H2,(H2,19,20,22).
What are the key properties of 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 337.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166301502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).