N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline

C19H19F3N6O2 — CID 175854134

IUPACN-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
SMILESCC(C)(C)n1nnnc1C(Nc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N6O2/c1-18(2,3)27-17(24-25-26-27)16(12-4-10-15(11-5-12)28(29)30)23-14-8-6-13(7-9-14)19(20,21)22/h4-11,16,23H,1-3H3
InChIKeyCIJNGAKWGDKFOK-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.56
Rot. Bonds5

About N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline

N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 175854134) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID175854134
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC NameN-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
SMILESCC(C)(C)n1nnnc1C(Nc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N6O2/c1-18(2,3)27-17(24-25-26-27)16(12-4-10-15(11-5-12)28(29)30)23-14-8-6-13(7-9-14)19(20,21)22/h4-11,16,23H,1-3H3
InChIKeyCIJNGAKWGDKFOK-UHFFFAOYSA-N
XLogP4.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline 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-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline (CID 175854134) is N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline is CC(C)(C)n1nnnc1C(Nc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is CIJNGAKWGDKFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-18(2,3)27-17(24-25-26-27)16(12-4-10-15(11-5-12)28(29)30)23-14-8-6-13(7-9-14)19(20,21)22/h4-11,16,23H,1-3H3.
What are the key properties of N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 420.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltetrazol-5-yl)-(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 175854134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).