tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate

C15H22F3N3O2 — CID 104932863

IUPACtert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-8-4-7-20-10-5-6-12(19)11(9-10)15(16,17)18/h5-6,9,20H,4,7-8,19H2,1-3H3,(H,21,22)
InChIKeyGFSQIMKHKQQXRM-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate

tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate (PubChem CID 104932863) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
PubChem CID104932863
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-8-4-7-20-10-5-6-12(19)11(9-10)15(16,17)18/h5-6,9,20H,4,7-8,19H2,1-3H3,(H,21,22)
InChIKeyGFSQIMKHKQQXRM-UHFFFAOYSA-N
XLogP3.61
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate 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

tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[3-(sulfamoylamino)anilino]propyl]carbamate
CID 103821849
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate (CID 104932863) is tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate?
The InChIKey is GFSQIMKHKQQXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-8-4-7-20-10-5-6-12(19)11(9-10)15(16,17)18/h5-6,9,20H,4,7-8,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate?
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate has a molecular weight of 333.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate is sourced from PubChem (CID 104932863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).