N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine

C22H26F3N5 — CID 3229199

IUPACN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)C(c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3
InChIKeyCDJFIQCEUPRUOM-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.06
Rot. Bonds6

About N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine

N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 3229199) has the molecular formula C22H26F3N5 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID3229199
Molecular FormulaC22H26F3N5
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC NameN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)C(c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3
InChIKeyCDJFIQCEUPRUOM-UHFFFAOYSA-N
XLogP5.06
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 3229199) is N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCN(Cc1ccccc1)C(c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C.
What is the InChIKey of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is CDJFIQCEUPRUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3.
What are the key properties of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 417.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 3229199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).