tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate

C14H19F3N2O2 — CID 90784604

IUPACtert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-7-6-9-4-5-10(18)8-11(9)14(15,16)17/h4-5,8H,6-7,18H2,1-3H3,(H,19,20)
InChIKeyYRUXFCAESNKMQV-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 90784604) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID90784604
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nametert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-7-6-9-4-5-10(18)8-11(9)14(15,16)17/h4-5,8H,6-7,18H2,1-3H3,(H,19,20)
InChIKeyYRUXFCAESNKMQV-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 22061016
US10131663, Example 17
CID 134453502
tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 4409487
tert-butyl N-[(4-aminophenyl)methyl]carbamate
CID 2756041
tert-Butyl 4-amino-3-iodobenzylcarbamate
CID 10383091
tert-butyl N-((3-aminophenyl)methyl)carbamate
CID 10775412
tert-butyl N-[1-(4-aminophenyl)ethyl]carbamate
CID 22569414
tert-butyl N-(2-(3-aminophenyl)ethyl)carbamate
CID 22674099
Tert-butyl 4-aminophenethylcarbamate
CID 382207
1,1-Dimethylethyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 11230745
4-(Boc-aminomethyl)phenyl isothiocyanate
CID 688395
6-Amino-2-N-Boc-1,2,3,4-tetrahydro-isoquinoline
CID 2756371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate (CID 90784604) is tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is YRUXFCAESNKMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-7-6-9-4-5-10(18)8-11(9)14(15,16)17/h4-5,8H,6-7,18H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 90784604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).