tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate

C13H17F3N2O2 — CID 171666541

IUPACtert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-7-8-6-9(13(14,15)16)4-5-10(8)17/h4-6H,7,17H2,1-3H3,(H,18,19)
InChIKeyJGNDWIOSILJKKW-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 171666541) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID171666541
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Nametert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-7-8-6-9(13(14,15)16)4-5-10(8)17/h4-6H,7,17H2,1-3H3,(H,18,19)
InChIKeyJGNDWIOSILJKKW-UHFFFAOYSA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.31
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

methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[3-[2-hydrazinyl-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468370
2-amino-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 70098587
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 171666541) is tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is JGNDWIOSILJKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-7-8-6-9(13(14,15)16)4-5-10(8)17/h4-6H,7,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 290.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 171666541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).