tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate

C14H19F3N2O3 — CID 59315399

IUPACtert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1OC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)22-12(20)19(4)8-9-7-10(18)5-6-11(9)21-14(15,16)17/h5-7H,8,18H2,1-4H3
InChIKeyPNPNOJCZPNCMHX-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate (PubChem CID 59315399) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
PubChem CID59315399
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Nametert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1OC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)22-12(20)19(4)8-9-7-10(18)5-6-11(9)21-14(15,16)17/h5-7H,8,18H2,1-4H3
InChIKeyPNPNOJCZPNCMHX-UHFFFAOYSA-N
XLogP3.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
CID 89133118
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
[5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid
CID 174436022
tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate
CID 118101215
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119278540
1-[(5-amino-2-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79384257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate (CID 59315399) is tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate is CN(Cc1cc(N)ccc1OC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate?
The InChIKey is PNPNOJCZPNCMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-13(2,3)22-12(20)19(4)8-9-7-10(18)5-6-11(9)21-14(15,16)17/h5-7H,8,18H2,1-4H3.
What are the key properties of tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate has a molecular weight of 320.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59315399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).