1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

C18H25F3N6 — CID 650233

IUPAC1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3
InChIKeyCBYYEMYUHNCPAM-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.78
Rot. Bonds3

About 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (PubChem CID 650233) has the molecular formula C18H25F3N6 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
PubChem CID650233
Molecular FormulaC18H25F3N6
Molecular Weight382.43 g/mol
Exact Mass382.21
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3
InChIKeyCBYYEMYUHNCPAM-UHFFFAOYSA-N
XLogP2.78
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (CID 650233) is 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is CBYYEMYUHNCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 382.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 650233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).