tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate

C13H18F3N3O2 — CID 171512326

IUPACtert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(NCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-8-4-5-9(17)10(6-8)18-7-13(14,15)16/h4-6,18H,7,17H2,1-3H3,(H,19,20)
InChIKeyZTSWFVFVMFSTON-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate

tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate (PubChem CID 171512326) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
PubChem CID171512326
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(NCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-8-4-5-9(17)10(6-8)18-7-13(14,15)16/h4-6,18H,7,17H2,1-3H3,(H,19,20)
InChIKeyZTSWFVFVMFSTON-UHFFFAOYSA-N
XLogP3.59
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
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tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate
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tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
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tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate
CID 114199958
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
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tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
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tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate (CID 171512326) is tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N)c(NCC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate?
The InChIKey is ZTSWFVFVMFSTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-8-4-5-9(17)10(6-8)18-7-13(14,15)16/h4-6,18H,7,17H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate?
tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate has a molecular weight of 305.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate is sourced from PubChem (CID 171512326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).