tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate

C13H17F3N2O2 — CID 174812466

IUPACtert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-10-6-4-9(5-7-10)8-17-13(14,15)16/h4-7,17H,8H2,1-3H3,(H,18,19)
InChIKeyLSQGNXNBOSXIPI-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate

tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate (PubChem CID 174812466) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
PubChem CID174812466
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Nametert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-10-6-4-9(5-7-10)8-17-13(14,15)16/h4-7,17H,8H2,1-3H3,(H,18,19)
InChIKeyLSQGNXNBOSXIPI-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
CID 107239514
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
CID 107239571
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
CID 107239520
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
CID 107239611
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457429
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate (CID 174812466) is tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate?
The InChIKey is LSQGNXNBOSXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-10-6-4-9(5-7-10)8-17-13(14,15)16/h4-7,17H,8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate?
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate has a molecular weight of 290.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 174812466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).