N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline

C16H15F3N4 — CID 69134171

IUPACN-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15F3N4/c17-16(18,19)12-6-8-13(9-7-12)20-10-3-11-23-15-5-2-1-4-14(15)21-22-23/h1-2,4-9,20H,3,10-11H2
InChIKeyGTGJFUCDZGHDTL-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.95
Rot. Bonds5

About N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline

N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline (PubChem CID 69134171) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline
PubChem CID69134171
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15F3N4/c17-16(18,19)12-6-8-13(9-7-12)20-10-3-11-23-15-5-2-1-4-14(15)21-22-23/h1-2,4-9,20H,3,10-11H2
InChIKeyGTGJFUCDZGHDTL-UHFFFAOYSA-N
XLogP3.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(benzotriazol-1-yl)propyl]-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

Related Compounds

1-Benzyl-1H-benzotriazole
CID 521212
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
1-(3-Phenyl-2-propyn-1-yl)-1H-benzotriazole
CID 609250
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
1-[[4-[2-Fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
CID 155525998
1-[[4-(2,4-Difluorophenyl)phenyl]methyl]benzotriazole
CID 155549028
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(p-tolyl)acetamide
CID 733624
1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole
CID 70977933
N-(benzotriazol-1-ylmethyl)-3-methylaniline
CID 838411
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline (CID 69134171) is N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCCCn2nnc3ccccc32)cc1.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline?
The InChIKey is GTGJFUCDZGHDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4/c17-16(18,19)12-6-8-13(9-7-12)20-10-3-11-23-15-5-2-1-4-14(15)21-22-23/h1-2,4-9,20H,3,10-11H2.
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline?
N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline has a molecular weight of 320.32 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 69134171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).