tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate

C13H17F3N2O3 — CID 69487918

IUPACtert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1N
InChIInChI=1S/C13H17F3N2O3/c1-12(2,3)21-11(19)18-10-6-8(4-5-9(10)17)20-7-13(14,15)16/h4-6H,7,17H2,1-3H3,(H,18,19)
InChIKeyIXVYZOXGLKDGON-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate

tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate (PubChem CID 69487918) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
PubChem CID69487918
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nametert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1N
InChIInChI=1S/C13H17F3N2O3/c1-12(2,3)21-11(19)18-10-6-8(4-5-9(10)17)20-7-13(14,15)16/h4-6H,7,17H2,1-3H3,(H,18,19)
InChIKeyIXVYZOXGLKDGON-UHFFFAOYSA-N
XLogP3.56
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
tert-butyl N-[2-amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamate
CID 67361421
tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
CID 171512326
tert-butyl N-[2-amino-5-hydroxy-4-(trifluoromethyl)phenyl]carbamate
CID 162534713
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate
CID 69486686
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 91595501
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
CID 31166027
tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate
CID 91108048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate (CID 69487918) is tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1N.
What is the InChIKey of tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The InChIKey is IXVYZOXGLKDGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-12(2,3)21-11(19)18-10-6-8(4-5-9(10)17)20-7-13(14,15)16/h4-6H,7,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate has a molecular weight of 306.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate is sourced from PubChem (CID 69487918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).